ChemSpider 2D Image | Diethyl [3-carbamoyl-2-(4-methylphenyl)-2-aziridinyl]phosphonate | C14H21N2O4P

Diethyl [3-carbamoyl-2-(4-methylphenyl)-2-aziridinyl]phosphonate

  • Molecular FormulaC14H21N2O4P
  • Average mass312.301 Da
  • Monoisotopic mass312.123901 Da
  • ChemSpider ID501802

More details:

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

[3-Carbamoyl-2-(4-méthylphényl)-2-aziridinyl]phosphonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl [3-carbamoyl-2-(4-methylphenyl)-2-aziridinyl]phosphonate [ACD/IUPAC Name]
Diethyl-[3-carbamoyl-2-(4-methylphenyl)-2-aziridinyl]phosphonat [German] [ACD/IUPAC Name]
Phosphonic acid, P-[3-(aminocarbonyl)-2-(4-methylphenyl)-2-aziridinyl]-, diethyl ester [ACD/Index Name]
33895-62-4 [RN]
Diethyl 3-(aminocarbonyl)-2-(4-methylphenyl)-2-aziridinylphosphonate
Phosphonic acid, (3-carbamoyl-2-p-tolyl-2-aziridinyl)-, diethyl ester
Phosphonic acid, [3-(aminocarbonyl)-2-(4-methylphenyl)-2-aziridinyl]-, diethyl ester

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

Density: 1.3±0.1 g/cm3
Boiling Point: 514.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 264.8±30.1 °C
Index of Refraction: 1.548
Molar Refractivity: 79.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.13
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 34.20
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 34.23
Polar Surface Area: 110 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 49.5±5.0 dyne/cm
Molar Volume: 249.7±5.0 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) =  0.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-008  (Modified Grain method)
    Subcooled liquid VP: 1.08E-007 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):  4209
       log Kow used: 0.46 (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:
       Aziridines
       Esters
       Esters (phosphate)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.92E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.499E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.46  (KowWin est)
  Log Kaw used:  -14.616  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.076
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8336
   Biowin2 (Non-Linear Model)     :   0.7736
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1923  (months      )
   Biowin4 (Primary Survey Model) :   3.4239  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1970
   Biowin6 (MITI Non-Linear Model):   0.0192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7099
 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):  1.44E-005 Pa (1.08E-007 mm Hg)
  Log Koa (Koawin est  ): 15.076
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.208 
       Octanol/air (Koa) model:  292 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.883 
       Mackay model           :  0.943 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.2040 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.412 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.913 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  90.04
      Log Koc:  1.954 

 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: 0.46 (estimated)

 Volatilization from Water:
    Henry LC:  5.92E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.748E+013  hours   (7.282E+011 days)
    Half-Life from Model Lake : 1.907E+014  hours   (7.944E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       6.04e-009       4.82         1000       
   Water     47.5            1.44e+003    1000       
   Soil      52.4            2.88e+003    1000       
   Sediment  0.0949          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

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