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[Nitrilotris(methylene)]tris-phosphonic acid pentasodium salt

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Name

[Nitrilotris(methylene)]tris-phosphonic acid pentasodium salt

EINECS 218-791-8
CAS No. 2235-43-0 Density N/A
PSA 219.41000 LogP 0.88500
Solubility N/A Melting Point N/A
Formula C3H12NO9P3.5Na Boiling Point 746.2 °C at 760 mmHg
Molecular Weight 408.96 Flash Point 405.1 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 2235-43-0 ([Nitrilotris(methylene)]tris-phosphonic acid pentasodium salt) Hazard Symbols N/A
Synonyms

Phosphonicacid, [nitrilotris(methylene)]tri-, pentasodium salt (7CI,8CI);Aminotri(methylenephosphonic acid) pentasodium salt;DQ 2006;Dequest 2006;Kenrox 106;Pentasodiumnitrilotris(methylenephosphonate);pentasodium ({[(hydroxyphosphinato)methyl]imino}dimethanediyl)bis(phosphonate);phosphonic acid, [nitrilotris(methylene)]tris-, sodium salt (1:5);

 

[Nitrilotris(methylene)]tris-phosphonic acid pentasodium salt Consensus Reports

Reported in EPA TSCA Inventory.

[Nitrilotris(methylene)]tris-phosphonic acid pentasodium salt Specification

The Pentasodium nitrilotris(methylenephosphonate), with the CAS registry number 2235-43-0 and EINECS registry number 218-791-8, has the IUPAC name of pentasodium [bis(phosphonatomethyl)amino]methyl-hydroxyphosphinate. And the molecular formula of this chemical is C3H12NO9P3.5Na. It belongs to the product category of Phosphonate antiscalant.

The physical properties of Pentasodium nitrilotris(methylenephosphonate) are as following: (1)ACD/LogP: -4.63; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -9.96; (4)ACD/LogD (pH 7.4): -11.6; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 10; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 194.26 Å2; (13)Flash Point: 405.1 °C; (14)Enthalpy of Vaporization: 118.39 kJ/mol; (15)Boiling Point: 746.2 °C at 760 mmHg; (16)Vapour Pressure: 2.29E-24 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[Na+].[Na+].[Na+].[Na+].[O-]P(=O)(O)CN(CP(=O)([O-])[O-])CP([O-])([O-])=O
(2)InChI: InChI=1/C3H12NO9P3.5Na/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13;;;;;/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13);;;;;/q;5*+1/p-5
(3)InChIKey: OSBMVGFXROCQIZ-AACRGIKGAC

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
duck LD50 oral > 2510mg/kg (2510mg/kg)   United States Environmental Protection Agency, Office of Pesticides and Toxic Substances. Vol. 8EHQ-0990-0937,
quail LD50 oral > 2510mg/kg (2510mg/kg)   United States Environmental Protection Agency, Office of Pesticides and Toxic Substances. Vol. 8EHQ-0990-0937,
rabbit LD50 skin > 15800mg/kg (15800mg/kg)   United States Environmental Protection Agency, Office of Pesticides and Toxic Substances. Vol. 8EHQ-0990-0937,
rat LD50 oral 17800mg/kg (17800mg/kg)   United States Environmental Protection Agency, Office of Pesticides and Toxic Substances. Vol. 8EHQ-0990-0937,

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