ChemSpider 2D Image | 2-Methyl-2-propanyl {(2S)-1-[cyclohexyl(cyclohexylcarbamoyl)amino]-1-oxo-2-propanyl}carbamate | C21H37N3O4

2-Methyl-2-propanyl {(2S)-1-[cyclohexyl(cyclohexylcarbamoyl)amino]-1-oxo-2-propanyl}carbamate

  • Molecular FormulaC21H37N3O4
  • Average mass395.536 Da
  • Monoisotopic mass395.278412 Da
  • ChemSpider ID133293
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

{(2S)-1-[Cyclohexyl(cyclohexylcarbamoyl)amino]-1-oxo-2-propanyl}carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl {(2S)-1-[cyclohexyl(cyclohexylcarbamoyl)amino]-1-oxo-2-propanyl}carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-{(2S)-1-[cyclohexyl(cyclohexylcarbamoyl)amino]-1-oxo-2-propanyl}carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1S)-2-[cyclohexyl[(cyclohexylamino)carbonyl]amino]-1-methyl-2-oxoethyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
4909-43-7 [RN]
Bocadchu
Carbamic acid, (2-(cyclohexyl((cyclohexylamino)carbonyl)amino)-1-methyl-2-oxoethyl)-, 1,1-dimethylethyl ester, (S)-
N-(N(α)-(t-Butyloxycarbonyl)-L-alanyl)-N,N'-dicyclohexylurea
N-(N(α)-(tert-Butyloxycarbonyl)alanyl)-N,N'-dicyclohexylurea
TERT-BUTYL N-[(2S)-1-[CYCLOHEXYL(CYCLOHEXYLCARBAMOYL)AMINO]-1-OXOPROPAN-2-YL]CARBAMATE

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.520
Molar Refractivity: 108.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 586.68
ACD/KOC (pH 5.5): 3335.99
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 586.62
ACD/KOC (pH 7.4): 3335.66
Polar Surface Area: 88 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 44.5±5.0 dyne/cm
Molar Volume: 356.6±5.0 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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-011  (Modified Grain method)
    Subcooled liquid VP: 3.03E-009 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):  0.1401
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47009 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Imides
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.021E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -11.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4548
   Biowin2 (Non-Linear Model)     :   0.0348
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0662  (months      )
   Biowin4 (Primary Survey Model) :   3.3172  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2673
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1035
 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):  4.04E-007 Pa (3.03E-009 mm Hg)
  Log Koa (Koawin est  ): 16.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.43 
       Octanol/air (Koa) model:  6.14E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.8424 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.340 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1259
      Log Koc:  3.100 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.238 (BCF = 1728)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.242E+009  hours   (3.851E+008 days)
    Half-Life from Model Lake : 1.008E+011  hours   (4.201E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              80.90  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.20  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       0.00021         4.68         1000       
   Water     5.72            1.44e+003    1000       
   Soil      72.1            2.88e+003    1000       
   Sediment  22.1            1.3e+004     0          
     Persistence Time: 3.64e+003 hr




                    

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