ChemSpider 2D Image | N-Acetylglyphosate | C5H10NO6P

N-Acetylglyphosate

  • Molecular FormulaC5H10NO6P
  • Average mass211.110 Da
  • Monoisotopic mass211.024567 Da
  • ChemSpider ID11570296

More details:

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

129660-96-4 [RN]
Glycine, N-acetyl-N-(phosphonomethyl)- [ACD/Index Name]
N-Acetyl glyphosate
N-Acetylglyphosate
N-Acetyl-N-(phosphonomethyl)glycin [German] [ACD/IUPAC Name]
N-Acetyl-N-(phosphonomethyl)glycine [ACD/IUPAC Name]
N-Acétyl-N-(phosphonométhyl)glycine [French] [ACD/IUPAC Name]
1346598-31-9 [RN]
1346604-36-1 [RN]
2-(acetyl-(phosphonomethyl)amino)acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C18VQM3RI4 [DBID]
UNII:C18VQM3RI4 [DBID]
UNII-C18VQM3RI4 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 540.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.1 mmHg at 25°C
    Enthalpy of Vaporization: 89.5±6.0 kJ/mol
    Flash Point: 280.6±32.9 °C
    Index of Refraction: 1.539
    Molar Refractivity: 40.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -2.55
    ACD/LogD (pH 5.5): -7.05
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -7.56
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 125 Å2
    Polarizability: 16.0±0.5 10-24cm3
    Surface Tension: 82.3±3.0 dyne/cm
    Molar Volume: 129.2±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) =  -2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-009  (Modified Grain method)
    Subcooled liquid VP: 4.21E-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: -2.34 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.000E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.34  (KowWin est)
  Log Kaw used:  -19.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9299
   Biowin2 (Non-Linear Model)     :   0.9660
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0430  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1342  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4911
   Biowin6 (MITI Non-Linear Model):   0.3385
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4274
 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):  5.61E-007 Pa (4.21E-009 mm Hg)
  Log Koa (Koawin est  ): 16.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.34 
       Octanol/air (Koa) model:  2.08E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.6035 E-12 cm3/molecule-sec
      Half-Life =     0.473 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.678 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  92.78
      Log Koc:  1.967 

 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: -2.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.445E+017  hours   (2.685E+016 days)
    Half-Life from Model Lake :  7.03E+018  hours   (2.929E+017 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       6.42e-012       11.4         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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