ChemSpider 2D Image | (S)-Cbz-3-Amino-3-phenylpropan-1-ol | C17H19NO3

(S)-Cbz-3-Amino-3-phenylpropan-1-ol

  • Molecular FormulaC17H19NO3
  • Average mass285.338 Da
  • Monoisotopic mass285.136505 Da
  • ChemSpider ID9725744

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(S)-Cbz-3-Amino-3-phenylpropan-1-ol
[(1S)-3-Hydroxy-1-phénylpropyl]carbamate de benzyle [French] [ACD/IUPAC Name]
869468-32-6 [RN]
Benzyl [(1S)-3-hydroxy-1-phenylpropyl]carbamate [ACD/IUPAC Name]
Benzyl-[(1S)-3-hydroxy-1-phenylpropyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1S)-3-hydroxy-1-phenylpropyl]-, phenylmethyl ester [ACD/Index Name]
(S)-benzyl 3-Hydroxy-1-phenylpropylcarbamate
(s)-cbz-3-amino-3-phenyl-1-propanol
[(1R)-3-hydroxy-1-phenylpropyl]Carbamic acid phenylmethyl ester
benzyl (S)-(3-hydroxy-1-phenylpropyl)carbamate
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      Not Available Novochemy [NC-26219]

    • Safety:

      20/21/22 Novochemy [NC-26219]
      20/21/36/37/39 Novochemy [NC-26219]
      GHS07; GHS09 Novochemy [NC-26219]
      H332; H403 Novochemy [NC-26219]
      P332+P313; P305+P351+P338 Novochemy [NC-26219]
      R22 Novochemy [NC-26219]
      Warning Novochemy [NC-26219]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 483.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 246.1±28.7 °C
Index of Refraction: 1.582
Molar Refractivity: 81.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 85.75
ACD/KOC (pH 5.5): 842.19
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 85.74
ACD/KOC (pH 7.4): 842.13
Polar Surface Area: 59 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 243.0±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.87E-009  (Modified Grain method)
    Subcooled liquid VP: 7.67E-008 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):  58.87
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  145.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.468E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -11.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1062
   Biowin2 (Non-Linear Model)     :   0.9908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7259  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7689  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0965
   Biowin6 (MITI Non-Linear Model):   0.1100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5286
 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):  1.02E-005 Pa (7.67E-008 mm Hg)
  Log Koa (Koawin est  ): 14.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.293 
       Octanol/air (Koa) model:  109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.914 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.1246 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.199 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.936 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2676
      Log Koc:  3.427 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.642E-004  L/mol-sec
  Kb Half-Life at pH 8:      25.415  years  
  Kb Half-Life at pH 7:     254.151  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.818 (BCF = 6.572)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.71E+010  hours   (1.129E+009 days)
    Half-Life from Model Lake : 2.956E+011  hours   (1.232E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       3.95e-006       6.4          1000       
   Water     13.7            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.211           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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