ChemSpider 2D Image | (S)-N-Boc-2-Amino-3-phenylpropyl cyanide | C15H20N2O2

(S)-N-Boc-2-Amino-3-phenylpropyl cyanide

  • Molecular FormulaC15H20N2O2
  • Average mass260.332 Da
  • Monoisotopic mass260.152466 Da
  • ChemSpider ID2016574

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(S)-N-Boc-2-Amino-3-phenylpropyl cyanide
[(2S)-1-Cyano-3-phényl-2-propanyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
1,1-Dimethylethyl N-[(1S)-1-(cyanomethyl)-2-phenylethyl]carbamate
172695-25-9 [RN]
2-Methyl-2-propanyl [(2S)-1-cyano-3-phenyl-2-propanyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[(2S)-1-cyan-3-phenyl-2-propanyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1S)-2-cyano-1-(phenylmethyl)ethyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-butyl (S)-(1-cyano-3-phenylpropan-2-yl)carbamate
(S)-2-N-BOC-3-PHENYLPROPYL CYANIDE
(S)-t-Butyl (1-cyano-3-phenylpropan-2-yl)carbamate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04291197 [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: 432.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.8±3.0 kJ/mol
    Flash Point: 215.2±28.7 °C
    Index of Refraction: 1.514
    Molar Refractivity: 73.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): 2.87
    ACD/BCF (pH 5.5): 89.83
    ACD/KOC (pH 5.5): 870.68
    ACD/LogD (pH 7.4): 2.87
    ACD/BCF (pH 7.4): 89.82
    ACD/KOC (pH 7.4): 870.64
    Polar Surface Area: 62 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 40.6±3.0 dyne/cm
    Molar Volume: 243.9±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.99E-006  (Modified Grain method)
    Subcooled liquid VP: 5.26E-005 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):  33.61
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  145.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.105E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -9.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0090
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2298  (months      )
   Biowin4 (Primary Survey Model) :   3.3835  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0188
   Biowin6 (MITI Non-Linear Model):   0.0442
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2575
 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):  0.00701 Pa (5.26E-005 mm Hg)
  Log Koa (Koawin est  ): 12.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000428 
       Octanol/air (Koa) model:  0.456 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0152 
       Mackay model           :  0.0331 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.8616 E-12 cm3/molecule-sec
      Half-Life =     1.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.484 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0242 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3065
      Log Koc:  3.486 

 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 = 1.576 (BCF = 37.71)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.872E+007  hours   (3.28E+006 days)
    Half-Life from Model Lake : 8.588E+008  hours   (3.578E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       6.25e-005       29           1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.249           1.3e+004     0          
     Persistence Time: 2.66e+003 hr

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