ChemSpider 2D Image | [Nitroso(phosphonomethyl)amino]acetic acid | C3H7N2O6P

[Nitroso(phosphonomethyl)amino]acetic acid

  • Molecular FormulaC3H7N2O6P
  • Average mass198.071 Da
  • Monoisotopic mass198.004166 Da
  • ChemSpider ID38242

More details:

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

[Nitroso(phosphonomethyl)amino]acetic acid [ACD/IUPAC Name]
[Nitroso(phosphonomethyl)amino]essigsäure [German] [ACD/IUPAC Name]
56516-72-4 [RN]
Acetic acid, 2-[nitroso(phosphonomethyl)amino]- [ACD/Index Name]
Acide [nitroso(phosphonométhyl)amino]acétique [French] [ACD/IUPAC Name]
[Nitroso(phosphonomethyl)amino]acetic acid, N-Nitroso-glyphosate
[Nitroso(phosphonomethyl)amino]acetic acid; N-Nitroso-glyphosate
2-[nitroso(phosphonomethyl)amino]acetic acid
glycine, N-nitroso-N-(phosphonomethyl)-
MFCD01724670 [MDL number]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 2.0±0.1 g/cm3
Boiling Point: 634.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 102.3±6.0 kJ/mol
Flash Point: 337.3±34.3 °C
Index of Refraction: 1.621
Molar Refractivity: 35.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -2.57
ACD/LogD (pH 5.5): -6.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 137 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 116.8±7.0 dyne/cm
Molar Volume: 100.5±7.0 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) =  -2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.35E-010  (Modified Grain method)
    Subcooled liquid VP: 2.13E-009 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: -2.31 (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 :   5.05E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.394E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.31  (KowWin est)
  Log Kaw used:  -17.685  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2015
   Biowin2 (Non-Linear Model)     :   0.0817
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7409  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9660  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1983
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0748
 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):  2.84E-007 Pa (2.13E-009 mm Hg)
  Log Koa (Koawin est  ): 15.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.6 
       Octanol/air (Koa) model:  582 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.0009 E-12 cm3/molecule-sec
      Half-Life =     0.668 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.022 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  58.79
      Log Koc:  1.769 

 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: -2.31 (estimated)

 Volatilization from Water:
    Henry LC:  5.05E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.632E+016  hours   (6.799E+014 days)
    Half-Life from Model Lake :  1.78E+017  hours   (7.417E+015 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       2.88e-010       16           1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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