ChemSpider 2D Image | Diethyl {[benzyl(benzylcarbamoyl)amino]methyl}phosphonate | C20H27N2O4P

Diethyl {[benzyl(benzylcarbamoyl)amino]methyl}phosphonate

  • Molecular FormulaC20H27N2O4P
  • Average mass390.413 Da
  • Monoisotopic mass390.170837 Da
  • ChemSpider ID8890760

More details:

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

{[Benzyl(benzylcarbamoyl)amino]méthyl}phosphonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl {[benzyl(benzylcarbamoyl)amino]methyl}phosphonate [ACD/IUPAC Name]
Diethyl-{[benzyl(benzylcarbamoyl)amino]methyl}phosphonat [German] [ACD/IUPAC Name]
Phosphonic acid, P-[[(phenylmethyl)[[(phenylmethyl)amino]carbonyl]amino]methyl]-, diethyl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 594.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.7±3.0 kJ/mol
Flash Point: 313.5±30.1 °C
Index of Refraction: 1.550
Molar Refractivity: 105.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 62.26
ACD/KOC (pH 5.5): 669.75
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 62.26
ACD/KOC (pH 7.4): 669.74
Polar Surface Area: 78 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 332.1±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) =  2.57

 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-008  (Modified Grain method)
    Subcooled liquid VP: 8.76E-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):  22.52
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  120.79 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.52E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.699E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -13.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8179
   Biowin2 (Non-Linear Model)     :   0.7432
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3804  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2942  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3295
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2223
 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-005 Pa (8.76E-008 mm Hg)
  Log Koa (Koawin est  ): 16.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.257 
       Octanol/air (Koa) model:  2.96E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.903 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.8069 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.077 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2481
      Log Koc:  3.395 

 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 = 1.277 (BCF = 18.93)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  7.52E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.538E+012  hours   (6.41E+010 days)
    Half-Life from Model Lake : 1.678E+013  hours   (6.993E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       6.68e-008       4.15         1000       
   Water     15.4            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.144           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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