ChemSpider 2D Image | Benzyl [(2S,3R)-3-hydroxy-4-{(3-methylbutyl)[(2-methyl-2-propanyl)carbamoyl]amino}-1-phenyl-2-butanyl]carbamate | C28H41N3O4

Benzyl [(2S,3R)-3-hydroxy-4-{(3-methylbutyl)[(2-methyl-2-propanyl)carbamoyl]amino}-1-phenyl-2-butanyl]carbamate

  • Molecular FormulaC28H41N3O4
  • Average mass483.643 Da
  • Monoisotopic mass483.309692 Da
  • ChemSpider ID448123

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

[(2S,3R)-3-Hydroxy-4-{(3-méthylbutyl)[(2-méthyl-2-propanyl)carbamoyl]amino}-1-phényl-2-butanyl]carbamate de benzyle [French] [ACD/IUPAC Name]
Benzyl [(2S,3R)-3-hydroxy-4-{(3-methylbutyl)[(2-methyl-2-propanyl)carbamoyl]amino}-1-phenyl-2-butanyl]carbamate [ACD/IUPAC Name]
Benzyl-[(2S,3R)-3-hydroxy-4-{(3-methylbutyl)[(2-methyl-2-propanyl)carbamoyl]amino}-1-phenyl-2-butanyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1S,2R)-3-[[[(1,1-dimethylethyl)amino]carbonyl](3-methylbutyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-, phenylmethyl ester [ACD/Index Name]
143224-67-3 [RN]
benzyl ((2S,3R)-4-(3-(tert-butyl)-1-isopentylureido)-3-hydroxy-1-phenylbutan-2-yl)carbamate
Benzyl {(1S,2R)-1-benzyl-3-[[(tert-butylamino)carbonyl](3-methylbutyl)amino]-2-hydroxypropyl}carbamate
BENZYL N-[(2S,3R)-4-[(TERT-BUTYLCARBAMOYL)(3-METHYLBUTYL)AMINO]-3-HYDROXY-1-PHENYLBUTAN-2-YL]CARBAMATE

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

AIDS189283 [DBID]
AIDS-189283 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 686.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 105.7±3.0 kJ/mol
    Flash Point: 369.1±31.5 °C
    Index of Refraction: 1.548
    Molar Refractivity: 139.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 1
    ACD/LogP: 6.76
    ACD/LogD (pH 5.5): 5.12
    ACD/BCF (pH 5.5): 4548.15
    ACD/KOC (pH 5.5): 14450.09
    ACD/LogD (pH 7.4): 5.12
    ACD/BCF (pH 7.4): 4547.88
    ACD/KOC (pH 7.4): 14449.25
    Polar Surface Area: 91 Å2
    Polarizability: 55.2±0.5 10-24cm3
    Surface Tension: 44.0±3.0 dyne/cm
    Molar Volume: 438.2±3.0 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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-016  (Modified Grain method)
    Subcooled liquid VP: 9.18E-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):  0.03045
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37688 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.849E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -18.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8825
   Biowin2 (Non-Linear Model)     :   0.6726
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0007  (months      )
   Biowin4 (Primary Survey Model) :   3.2608  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5724
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8299
 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):  1.22E-011 Pa (9.18E-014 mm Hg)
  Log Koa (Koawin est  ): 23.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45E+005 
       Octanol/air (Koa) model:  5.64E+010 
   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 =  66.5034 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.930 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    :  2.817E+005
      Log Koc:  5.450 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.505E-004  L/mol-sec
  Kb Half-Life at pH 8:     145.912  years  
  Kb Half-Life at pH 7:    1459.123  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.686 (BCF = 484.9)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.96E+016  hours   (2.9E+015 days)
    Half-Life from Model Lake : 7.593E+017  hours   (3.164E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              83.98  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  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       1.15e-006       3.86         1000       
   Water     5.16            1.44e+003    1000       
   Soil      68.6            2.88e+003    1000       
   Sediment  26.3            1.3e+004     0          
     Persistence Time: 3.84e+003 hr

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