ChemSpider 2D Image | 2-Methyl-2-propanyl (2-{[2-(benzylamino)-2-oxo-1-phenylethyl](2-methyl-2-propanyl)amino}-2-oxoethyl)carbamate | C26H35N3O4

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

  • Molecular FormulaC26H35N3O4
  • Average mass453.574 Da
  • Monoisotopic mass453.262756 Da
  • ChemSpider ID16508684

More details:

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

(2-{[2-(Benzylamino)-2-oxo-1-phényléthyl](2-méthyl-2-propanyl)amino}-2-oxoéthyl)carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (2-{[2-(benzylamino)-2-oxo-1-phenylethyl](2-methyl-2-propanyl)amino}-2-oxoethyl)carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(2-{[2-(benzylamino)-2-oxo-1-phenylethyl](2-methyl-2-propanyl)amino}-2-oxoethyl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[2-[(1,1-dimethylethyl)[2-oxo-1-phenyl-2-[(phenylmethyl)amino]ethyl]amino]-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: 609.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.2±3.0 kJ/mol
Flash Point: 322.4±34.3 °C
Index of Refraction: 1.541
Molar Refractivity: 131.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.11
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 64.88
ACD/KOC (pH 5.5): 332.04
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 59.22
ACD/KOC (pH 7.4): 303.08
Polar Surface Area: 95 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 38.9±7.0 dyne/cm
Molar Volume: 417.8±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.28E-017  (Modified Grain method)
    Subcooled liquid VP: 3.09E-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):  0.1043
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5499 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.738E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -15.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.689
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6301
   Biowin2 (Non-Linear Model)     :   0.3568
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7624  (months      )
   Biowin4 (Primary Survey Model) :   3.1017  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3068
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3439
 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):  4.12E-012 Pa (3.09E-014 mm Hg)
  Log Koa (Koawin est  ): 20.689
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.28E+005 
       Octanol/air (Koa) model:  1.2E+008 
   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 =  58.5406 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.193 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    :  2752
      Log Koc:  3.440 

 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 = 3.026 (BCF = 1062)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.604E+014  hours   (1.502E+013 days)
    Half-Life from Model Lake : 3.931E+015  hours   (1.638E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       0.00072         4.38         1000       
   Water     6.76            1.44e+003    1000       
   Soil      78.7            2.88e+003    1000       
   Sediment  14.5            1.3e+004     0          
     Persistence Time: 3.32e+003 hr

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