ChemSpider 2D Image | Ethyl N-(phosphonomethyl)glycinate | C5H12NO5P

Ethyl N-(phosphonomethyl)glycinate

  • Molecular FormulaC5H12NO5P
  • Average mass197.126 Da
  • Monoisotopic mass197.045303 Da
  • ChemSpider ID9140675

More details:

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

Ethyl N-(phosphonomethyl)glycinate [ACD/IUPAC Name]
Ethyl-N-(phosphonomethyl)glycinat [German] [ACD/IUPAC Name]
Glycine, N-(phosphonomethyl)-, ethyl ester [ACD/Index Name]
N-(Phosphonométhyl)glycinate d'éthyle [French] [ACD/IUPAC Name]
[(2-ethoxy-2-oxo-ethyl)amino]methylphosphonic acid
{[(2-ethoxy-2-oxoethyl)amino]methyl}phosphonic acid
39600-47-0 [RN]
MFCD04973503
N-(ETHOXYCARBONYLMETHYL)AMINOMETHYL PHOSPHONIC ACID
N-(Ethoxycarbonylmethyl)aminomethylphosphonic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 366.2±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 67.3±6.0 kJ/mol
Flash Point: 175.3±30.7 °C
Index of Refraction: 1.481
Molar Refractivity: 40.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -1.36
ACD/LogD (pH 5.5): -4.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 106 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 142.5±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) =  -1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-007  (Modified Grain method)
    Subcooled liquid VP: 1.06E-006 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: -1.67 (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
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.055E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.67  (KowWin est)
  Log Kaw used:  -14.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9817
   Biowin2 (Non-Linear Model)     :   0.9955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9282  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8356  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6514
   Biowin6 (MITI Non-Linear Model):   0.5755
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1836
 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):  0.000141 Pa (1.06E-006 mm Hg)
  Log Koa (Koawin est  ): 12.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0212 
       Octanol/air (Koa) model:  0.738 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.434 
       Mackay model           :  0.629 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.3206 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.682 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.532 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.95
      Log Koc:  1.826 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.548E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.182  days   
  Kb Half-Life at pH 7:      51.818  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.724E+012  hours   (1.968E+011 days)
    Half-Life from Model Lake : 5.154E+013  hours   (2.147E+012 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       7.44e-009       3.36         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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