ChemSpider 2D Image | {1,2-Ethanediylbis[nitrilobis(methylene)]}tetrakis(phosphonic acid) | C6H20N2O12P4

{1,2-Ethanediylbis[nitrilobis(methylene)]}tetrakis(phosphonic acid)

  • Molecular FormulaC6H20N2O12P4
  • Average mass436.124 Da
  • Monoisotopic mass435.996674 Da
  • ChemSpider ID14301

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

[1,2-Ethandiylbis(nitrilodimethylen)]tetrakis(phosphonsäure) [German] [ACD/IUPAC Name]
{1,2-Ethanediylbis[nitrilobis(methylene)]}tetrakis(phosphonic acid) [ACD/IUPAC Name]
{Ethane-1,2-diylbis[nitrilobis(methylene)]}tetrakis(phosphonic acid)
215-851-5 [EINECS]
Acide [1,2-éthanediylbis(nitrilodiméthylène)]tétrakis(phosphonique) [French] [ACD/IUPAC Name]
EDTMP
Phosphonic acid, [1,2-ethanediylbis[nitrilobis(methylene)]]tetrakis- [ACD/Index Name]
({[2-(bis-phosphonomethyl-amino)-ethyl]-phosphonomethyl-amino}-methyl)-phosphonic acid
(1,2-ETHANEDIYLBIS(NITRILOBIS(METHYLENE)))TETRAKISPHOSPHONIC ACID
(Ethane-1,2-diylbis(nitrilobis(methylene)))tetrakisphosphonic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC18477 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.0±0.1 g/cm3
Boiling Point: 878.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 138.6±6.0 kJ/mol
Flash Point: 485.2±37.1 °C
Index of Refraction: 1.622
Molar Refractivity: 77.1±0.3 cm3
#H bond acceptors: 14
#H bond donors: 8
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: -5.81
ACD/LogD (pH 5.5): -13.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -15.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 276 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 134.3±3.0 dyne/cm
Molar Volume: 218.7±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -6.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 8.76E-011 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -6.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.182E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1294
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7258  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6425  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4585
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1577
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.17E-008 Pa (8.76E-011 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.2328 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.678 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.729E+004
      Log Koc:  4.436 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -6.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-017 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.034E+014  hours   (4.31E+012 days)
    Half-Life from Model Lake : 1.128E+015  hours   (4.701E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.06e-006       1.36         1000       
   Water     53.9            4.32e+003    1000       
   Soil      46              8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.51e+003 hr




                    

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