ChemSpider 2D Image | 2-Methyl-2-propanyl {1-[{2-[(4-methoxyphenyl)amino]-2-oxo-1-phenylethyl}(methyl)amino]-1-oxo-2-propanyl}carbamate | C24H31N3O5

2-Methyl-2-propanyl {1-[{2-[(4-methoxyphenyl)amino]-2-oxo-1-phenylethyl}(methyl)amino]-1-oxo-2-propanyl}carbamate

  • Molecular FormulaC24H31N3O5
  • Average mass441.520 Da
  • Monoisotopic mass441.226379 Da
  • ChemSpider ID16499854

More details:

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

{1-[{2-[(4-Méthoxyphényl)amino]-2-oxo-1-phényléthyl}(méthyl)amino]-1-oxo-2-propanyl}carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl {1-[{2-[(4-methoxyphenyl)amino]-2-oxo-1-phenylethyl}(methyl)amino]-1-oxo-2-propanyl}carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-{1-[{2-[(4-methoxyphenyl)amino]-2-oxo-1-phenylethyl}(methyl)amino]-1-oxo-2-propanyl}carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[2-[[2-[(4-methoxyphenyl)amino]-2-oxo-1-phenylethyl]methylamino]-1-methyl-2-oxoethyl]-, 1,1-dimethylethyl ester [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.548
Molar Refractivity: 122.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 101.32
ACD/KOC (pH 5.5): 944.98
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 89.90
ACD/KOC (pH 7.4): 838.41
Polar Surface Area: 100 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 39.6±7.0 dyne/cm
Molar Volume: 386.8±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-017  (Modified Grain method)
    Subcooled liquid VP: 2.21E-014 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):  6.525
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  703.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.829E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -16.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.133
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0337
   Biowin2 (Non-Linear Model)     :   0.9884
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8668  (months      )
   Biowin4 (Primary Survey Model) :   3.5501  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0693
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7068
 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):  2.95E-012 Pa (2.21E-014 mm Hg)
  Log Koa (Koawin est  ): 19.133
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E+006 
       Octanol/air (Koa) model:  3.33E+006 
   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 =  41.7812 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.072 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    :  340
      Log Koc:  2.532 

 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 = 1.475 (BCF = 29.84)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.034E+015  hours   (4.308E+013 days)
    Half-Life from Model Lake : 1.128E+016  hours   (4.699E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       0.000477        6.14         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.195           1.3e+004     0          
     Persistence Time: 2.59e+003 hr

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