ChemSpider 2D Image | 2-Methyl-2-propanyl [1-{[2-(butylamino)-2-oxo-1-phenylethyl](propyl)amino}-4-(methylsulfanyl)-1-oxo-2-butanyl]carbamate | C25H41N3O4S

2-Methyl-2-propanyl [1-{[2-(butylamino)-2-oxo-1-phenylethyl](propyl)amino}-4-(methylsulfanyl)-1-oxo-2-butanyl]carbamate

  • Molecular FormulaC25H41N3O4S
  • Average mass479.676 Da
  • Monoisotopic mass479.281769 Da
  • ChemSpider ID16518940

More details:






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

[1-{[2-(Butylamino)-2-oxo-1-phényléthyl](propyl)amino}-4-(méthylsulfanyl)-1-oxo-2-butanyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl [1-{[2-(butylamino)-2-oxo-1-phenylethyl](propyl)amino}-4-(methylsulfanyl)-1-oxo-2-butanyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[1-{[2-(butylamino)-2-oxo-1-phenylethyl](propyl)amino}-4-(methylsulfanyl)-1-oxo-2-butanyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[1-[[[2-(butylamino)-2-oxo-1-phenylethyl]propylamino]carbonyl]-3-(methylthio)propyl]-, 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: 630.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 98.1±3.0 kJ/mol
Flash Point: 335.4±34.3 °C
Index of Refraction: 1.533
Molar Refractivity: 136.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 7.03
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 429.95
ACD/KOC (pH 5.5): 1600.82
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 356.29
ACD/KOC (pH 7.4): 1326.53
Polar Surface Area: 120 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 38.4±7.0 dyne/cm
Molar Volume: 439.4±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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-017  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  0.03367
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4321 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.474E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -16.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.456
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7819
   Biowin2 (Non-Linear Model)     :   0.6917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1932  (months      )
   Biowin4 (Primary Survey Model) :   3.4816  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1916
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0710
 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):  1.69E-012 Pa (1.27E-014 mm Hg)
  Log Koa (Koawin est  ): 21.456
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E+006 
       Octanol/air (Koa) model:  7.01E+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 =  79.4550 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.615 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3773
      Log Koc:  3.577 

 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 = 2.319 (BCF = 208.5)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.03E+014  hours   (3.763E+013 days)
    Half-Life from Model Lake : 9.851E+015  hours   (4.105E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              83.55  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  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       0.000645        3.23         1000       
   Water     5.27            1.44e+003    1000       
   Soil      69              2.88e+003    1000       
   Sediment  25.7            1.3e+004     0          
     Persistence Time: 3.78e+003 hr




                    

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