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Search term: 161513-47-9 (Found by approved synonym)
ChemSpider 2D Image | (S)-N-Boc-2,3-epoxypropylamine | C8H15NO3

(S)-N-Boc-2,3-epoxypropylamine

  • Molecular FormulaC8H15NO3
  • Average mass173.210 Da
  • Monoisotopic mass173.105194 Da
  • ChemSpider ID8256390

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(S)-N-Boc-2,3-epoxypropylamine
[(2S)-2-Oxiranylméthyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
1,1-Dimethylethyl N-[(2S)-2-oxiranylmethyl]carbamate
161513-47-9 [RN]
2-Methyl-2-propanyl [(2S)-2-oxiranylmethyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[(2S)-2-oxiranylmethyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(2S)-oxiranylmethyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
MFCD06200796 [MDL number]
tert-Butyl (2S)-N-(2-oxiranylmethyl)carbamate
(S)-<<(tert-butoxycarbonyl)amino>methyl>oxirane
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 262.9±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.1±3.0 kJ/mol
Flash Point: 112.8±19.8 °C
Index of Refraction: 1.462
Molar Refractivity: 44.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): 0.97
ACD/BCF (pH 5.5): 3.21
ACD/KOC (pH 5.5): 80.16
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 3.21
ACD/KOC (pH 7.4): 80.16
Polar Surface Area: 51 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 160.2±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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  216.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.128  (Modified Grain method)
    Subcooled liquid VP: 0.144 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):  1.1e+004
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75801 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.652E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -7.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2133
   Biowin2 (Non-Linear Model)     :   0.0267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5489  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6283  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3053
   Biowin6 (MITI Non-Linear Model):   0.2370
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0487
 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):  19.2 Pa (0.144 mm Hg)
  Log Koa (Koawin est  ): 8.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E-007 
       Octanol/air (Koa) model:  9.89E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.64E-006 
       Mackay model           :  1.25E-005 
       Octanol/air (Koa) model:  0.00785 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.3162 E-12 cm3/molecule-sec
      Half-Life =     0.868 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.421 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.07E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.17
      Log Koc:  1.120 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.757E-005  L/mol-sec
  Kb Half-Life at pH 8:    1250.236  years  
  Kb Half-Life at pH 7: 1.250E+004  years  

  Total Ka (acid-catalyzed) at 25 deg C :  4.928E-003  L/mol-sec
  Ka Half-Life at pH 7:      44.568  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.751E+006  hours   (7.297E+004 days)
    Half-Life from Model Lake :  1.91E+007  hours   (7.96E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00579         20.8         1000       
   Water     42.1            900          1000       
   Soil      57.8            1.8e+003     1000       
   Sediment  0.0866          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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