ChemSpider 2D Image | (2S,3S)-1,2-Epoxy-3-(Boc-amino)-4-phenylbutane | C15H21NO3

(2S,3S)-1,2-Epoxy-3-(Boc-amino)-4-phenylbutane

  • Molecular FormulaC15H21NO3
  • Average mass263.332 Da
  • Monoisotopic mass263.152130 Da
  • ChemSpider ID8079026

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,3S)-(-)-3-tert-Butoxycarbonylamino-1,2-epoxy-4-phenylbutane
(2S,3S)-1,2-Epoxy-3-(Boc-amino)-4-phenylbutane
(2S,3S)-N-Boc-3-amino-1,2-epoxy-4-phenylbutane
{(1S)-1-[(2S)-2-Oxiranyl]-2-phényléthyl}carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
286019-82-7 [RN]
2-Methyl-2-propanyl {(1S)-1-[(2S)-2-oxiranyl]-2-phenylethyl}carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-{(1S)-1-[(2S)-2-oxiranyl]-2-phenylethyl}carbamat [German] [ACD/IUPAC Name]
98737-29-2 [RN]
Carbamic acid, N-[(1S)-1-[(2S)-oxiranyl]-2-phenylethyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
MFCD02258997 [MDL number]
More...

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

476951_ALDRICH [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: 398.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.9±3.0 kJ/mol
Flash Point: 195.0±23.2 °C
Index of Refraction: 1.533
Molar Refractivity: 73.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 140.94
ACD/KOC (pH 5.5): 1201.96
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 140.94
ACD/KOC (pH 7.4): 1201.94
Polar Surface Area: 51 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 235.5±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.89E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000273 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):  56.48
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  205.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.72E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.000E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -8.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3532
   Biowin2 (Non-Linear Model)     :   0.0760
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2969  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4346  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0776
   Biowin6 (MITI Non-Linear Model):   0.0214
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6213
 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):  0.0364 Pa (0.000273 mm Hg)
  Log Koa (Koawin est  ): 11.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24E-005 
       Octanol/air (Koa) model:  0.122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00297 
       Mackay model           :  0.00655 
       Octanol/air (Koa) model:  0.907 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.7067 E-12 cm3/molecule-sec
      Half-Life =     0.337 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.048 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00476 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  917.9
      Log Koc:  2.963 

 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  

  Total Ka (acid-catalyzed) at 25 deg C :  5.177E-002  L/mol-sec
  Ka Half-Life at pH 7:       4.242  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.597 (BCF = 39.53)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  4.72E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.013E+007  hours   (8.387E+005 days)
    Half-Life from Model Lake : 2.196E+008  hours   (9.15E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       0.000363        8.1          1000       
   Water     12.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.282           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

Click to predict properties on the Chemicalize site


Advertisement