ChemSpider 2D Image | 2-Amino-2-oxoethyl 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate | C12H14ClN3O4

2-Amino-2-oxoethyl 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

  • Molecular FormulaC12H14ClN3O4
  • Average mass299.710 Da
  • Monoisotopic mass299.067291 Da
  • ChemSpider ID2816919

More details:

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

2-Amino-2-oxoethyl 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate [ACD/IUPAC Name]
2-Amino-2-oxoethyl-3-(carbamoylamino)-3-(4-chlorphenyl)propanoat [German] [ACD/IUPAC Name]
3-(Carbamoylamino)-3-(4-chlorophényl)propanoate de 2-amino-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, β-[(aminocarbonyl)amino]-4-chloro-, 2-amino-2-oxoethyl ester [ACD/Index Name]

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

MLS000335687 [DBID]
SMR000253441 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 555.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 290.0±30.1 °C
Index of Refraction: 1.582
Molar Refractivity: 71.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 0.11
ACD/LogD (pH 5.5): 0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 34.81
ACD/LogD (pH 7.4): 0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 34.81
Polar Surface Area: 125 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 60.2±3.0 dyne/cm
Molar Volume: 214.9±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) =  -0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-010  (Modified Grain method)
    Subcooled liquid VP: 3.96E-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):  1034
       log Kow used: -0.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0237e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.655E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.27  (KowWin est)
  Log Kaw used:  -17.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.906
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8068
   Biowin2 (Non-Linear Model)     :   0.9709
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4162  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6844  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4190
   Biowin6 (MITI Non-Linear Model):   0.1959
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2589
 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):  5.28E-006 Pa (3.96E-008 mm Hg)
  Log Koa (Koawin est  ): 16.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.568 
       Octanol/air (Koa) model:  1.98E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.9109 E-12 cm3/molecule-sec
      Half-Life =     0.632 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.590 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  278.2
      Log Koc:  2.444 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.142E-002  L/mol-sec
  Kb Half-Life at pH 8:     193.679  days   
  Kb Half-Life at pH 7:       5.303  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.218E+015  hours   (2.591E+014 days)
    Half-Life from Model Lake : 6.784E+016  hours   (2.827E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       7.27e-011       15.2         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 977 hr

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