ChemSpider 2D Image | 2-Methyl-2-propanyl [2-(methyl{2-[(2-methyl-2-propanyl)amino]-2-oxo-1-phenylethyl}amino)-2-oxoethyl]carbamate | C20H31N3O4

2-Methyl-2-propanyl [2-(methyl{2-[(2-methyl-2-propanyl)amino]-2-oxo-1-phenylethyl}amino)-2-oxoethyl]carbamate

  • Molecular FormulaC20H31N3O4
  • Average mass377.478 Da
  • Monoisotopic mass377.231445 Da
  • ChemSpider ID16505544

More details:






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

[2-(Méthyl{2-[(2-méthyl-2-propanyl)amino]-2-oxo-1-phényléthyl}amino)-2-oxoéthyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl [2-(methyl{2-[(2-methyl-2-propanyl)amino]-2-oxo-1-phenylethyl}amino)-2-oxoethyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[2-(methyl{2-[(2-methyl-2-propanyl)amino]-2-oxo-1-phenylethyl}amino)-2-oxoethyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[2-[[2-[(1,1-dimethylethyl)amino]-2-oxo-1-phenylethyl]methylamino]-2-oxoethyl]-, 1,1-dimethylethyl ester [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 533.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.3±3.0 kJ/mol
Flash Point: 276.7±32.9 °C
Index of Refraction: 1.519
Molar Refractivity: 105.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 8.01
ACD/KOC (pH 5.5): 76.87
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 7.33
ACD/KOC (pH 7.4): 70.31
Polar Surface Area: 95 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 36.6±7.0 dyne/cm
Molar Volume: 349.1±7.0 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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-013  (Modified Grain method)
    Subcooled liquid VP: 1.63E-011 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):  8.93
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1710.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.29E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.051E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -14.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.886
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5382
   Biowin2 (Non-Linear Model)     :   0.2129
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9085  (months      )
   Biowin4 (Primary Survey Model) :   3.2066  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0654
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1571
 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):  2.17E-009 Pa (1.63E-011 mm Hg)
  Log Koa (Koawin est  ): 17.886
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E+003 
       Octanol/air (Koa) model:  1.89E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.3191 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.407 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.19
      Log Koc:  1.801 

 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 = 1.711 (BCF = 51.4)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.29E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.652E+013  hours   (1.105E+012 days)
    Half-Life from Model Lake : 2.893E+014  hours   (1.205E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       1.59e-005       4.81         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.348           1.3e+004     0          
     Persistence Time: 2.73e+003 hr




                    

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