ChemSpider 2D Image | tert-butyl (1S,3S,4S)-4-amino-1-benzyl-3-hydroxy-5-phenylpentylcarbamate | C23H32N2O3

tert-butyl (1S,3S,4S)-4-amino-1-benzyl-3-hydroxy-5-phenylpentylcarbamate

  • Molecular FormulaC23H32N2O3
  • Average mass384.512 Da
  • Monoisotopic mass384.241302 Da
  • ChemSpider ID10170393

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

[(1S,3S,4S)-4-Amino-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]-carbamic acid 1,1-dimethylethyl ester
[(2S,4S,5S)-5-Amino-4-hydroxy-1,6-diphényl-2-hexanyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
144163-85-9 [RN]
2-Methyl-2-propanyl [(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenyl-2-hexanyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenyl-2-hexanyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1S,3S,4S)-4-amino-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
MFCD09833420 [MDL number]
tert-butyl (1S,3S,4S)-4-amino-1-benzyl-3-hydroxy-5-phenylpentylcarbamate
tert-Butyl [(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
(1s,3s,4s)-4-amino-3-hydroxy-5-phenyl-1-benzylpentyl]-carbamic acidtert-butylester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0N59F56PQ6 [DBID]
CCRIS 4693 [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: 569.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 89.8±3.0 kJ/mol
    Flash Point: 298.0±30.1 °C
    Index of Refraction: 1.562
    Molar Refractivity: 112.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.46
    ACD/LogD (pH 5.5): 0.53
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.81
    ACD/LogD (pH 7.4): 1.16
    ACD/BCF (pH 7.4): 1.17
    ACD/KOC (pH 7.4): 7.88
    Polar Surface Area: 85 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 45.6±3.0 dyne/cm
    Molar Volume: 346.2±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.1E-012  (Modified Grain method)
    Subcooled liquid VP: 5.71E-010 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):  21.67
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.795 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.891E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -15.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1382
   Biowin2 (Non-Linear Model)     :   0.9784
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1693  (months      )
   Biowin4 (Primary Survey Model) :   3.3786  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3438
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6599
 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):  7.61E-008 Pa (5.71E-010 mm Hg)
  Log Koa (Koawin est  ): 18.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  39.4 
       Octanol/air (Koa) model:  1.88E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.3237 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.319 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.3E+004
      Log Koc:  4.863 

 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 = 1.584 (BCF = 38.35)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.573E+013  hours   (2.322E+012 days)
    Half-Life from Model Lake :  6.08E+014  hours   (2.533E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       2e-007          2.64         1000       
   Water     8.73            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.64            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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