ChemSpider 2D Image | 2-Methyl-2-propanyl [4-(methylsulfanyl)-1-oxo-1-{[2-oxo-2-(pentylamino)-1-phenylethyl](propyl)amino}-2-butanyl]carbamate | C26H43N3O4S

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

  • Molecular FormulaC26H43N3O4S
  • Average mass493.702 Da
  • Monoisotopic mass493.297424 Da
  • ChemSpider ID16518942

More details:






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

[4-(Méthylsulfanyl)-1-oxo-1-{[2-oxo-2-(pentylamino)-1-phényléthyl](propyl)amino}-2-butanyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl [4-(methylsulfanyl)-1-oxo-1-{[2-oxo-2-(pentylamino)-1-phenylethyl](propyl)amino}-2-butanyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[4-(methylsulfanyl)-1-oxo-1-{[2-oxo-2-(pentylamino)-1-phenylethyl](propyl)amino}-2-butanyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[3-(methylthio)-1-[[[2-oxo-2-(pentylamino)-1-phenylethyl]propylamino]carbonyl]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: 640.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.4±3.0 kJ/mol
Flash Point: 341.0±34.3 °C
Index of Refraction: 1.532
Molar Refractivity: 141.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 7.56
ACD/LogD (pH 5.5): 4.97
ACD/BCF (pH 5.5): 2321.53
ACD/KOC (pH 5.5): 5462.78
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 1925.03
ACD/KOC (pH 7.4): 4529.77
Polar Surface Area: 120 Å2
Polarizability: 55.9±0.5 10-24cm3
Surface Tension: 38.2±7.0 dyne/cm
Molar Volume: 455.4±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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-017  (Modified Grain method)
    Subcooled liquid VP: 5.29E-015 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):  0.01043
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.72691 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.477E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -16.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.822
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7752
   Biowin2 (Non-Linear Model)     :   0.6477
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1622  (months      )
   Biowin4 (Primary Survey Model) :   3.4614  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1839
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0450
 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):  7.05E-013 Pa (5.29E-015 mm Hg)
  Log Koa (Koawin est  ): 21.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.25E+006 
       Octanol/air (Koa) model:  1.63E+009 
   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 =  80.8681 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.587 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    :  6958
      Log Koc:  3.843 

 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 = 2.697 (BCF = 498.1)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.883E+014  hours   (2.868E+013 days)
    Half-Life from Model Lake : 7.509E+015  hours   (3.129E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              90.42  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.66  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       0.00167         3.18         1000       
   Water     3.29            1.44e+003    1000       
   Soil      55.5            2.88e+003    1000       
   Sediment  41.3            1.3e+004     0          
     Persistence Time: 4.62e+003 hr




                    

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