ChemSpider 2D Image | [(Phosphonomethyl)amino]acetate | C3H7NO5P

[(Phosphonomethyl)amino]acetate

  • Molecular FormulaC3H7NO5P
  • Average mass168.066 Da
  • Monoisotopic mass168.006729 Da
  • ChemSpider ID7822070

  • Charge - Charge

More details:

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

[(Phosphonomethyl)amino]acetat [German] [ACD/IUPAC Name]
[(Phosphonomethyl)amino]acetate [ACD/IUPAC Name]
[(Phosphonométhyl)amino]acétate [French] [ACD/IUPAC Name]
Glycine, N-(phosphonomethyl)-, ion(1-) [ACD/Index Name]
(Carboxymethylamino)methylphosphonic acid
(Phosphonomethyl)glycine
Bronco [Wiki]
Glialka [Trade name]
Glyphosate [BSI] [ISO] [Wiki]
glyphosate(1-)
More...

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

c0134 [DBID]
MON 0573 [DBID]
MON 2139 [DBID]
MON 6000 [DBID]
  • Miscellaneous

    • Chemical Class:

      An organophosphate oxoanion obtained by the deprotonation of the carboxy and one of the phosphate OH groups as well as protonation of the amino group of glyphosate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). ChEBI CHEBI:133673

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point: 465.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 79.7±6.0 kJ/mol
Flash Point: 235.5±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -2.36
ACD/LogD (pH 5.5): -5.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 120 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -4.47
    Log Kow (Exper. database match) =  -4.00
       Exper. Ref:  Daylight (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-010  (Modified Grain method)
    MP  (exp database):  189.5 deg C
    Subcooled liquid VP: 2.27E-008 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: -4.00 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.2e+004 mg/L (25 deg C)
        Exper. Ref:  WORTHING,CR & WALKER,SB (1987)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  12000.00
       Exper. Ref:  WORTHING,CR & WALKER,SB (1987)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.08E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.566E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.00  (exp database)
  Log Kaw used:  -16.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8936
   Biowin2 (Non-Linear Model)     :   0.9138
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2146  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0327  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5224
   Biowin6 (MITI Non-Linear Model):   0.3438
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2521
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.03E-006 Pa (2.27E-008 mm Hg)
  Log Koa (Koawin est  ): 12.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1.47 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.0008 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.79
      Log Koc:  1.274 

 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: -4.00 (expkow database)

 Volatilization from Water:
    Henry LC:  4.08E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.866E+015  hours   (7.775E+013 days)
    Half-Life from Model Lake : 2.036E+016  hours   (8.481E+014 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       3.49e-010       3.25         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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