ChemSpider 2D Image | N-Boc-Cyclopropylamine | C8H15NO2

N-Boc-Cyclopropylamine

  • Molecular FormulaC8H15NO2
  • Average mass157.210 Da
  • Monoisotopic mass157.110275 Da
  • ChemSpider ID10487922

More details:

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

132844-48-5 [RN]
2-Methyl-2-propanyl cyclopropylcarbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-cyclopropylcarbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-cyclopropyl-, 1,1-dimethylethyl ester [ACD/Index Name]
Cyclopropylcarbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
N-Boc-Cyclopropylamine
tert-butyl cyclopropylcarbamate
(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-isobutyl-4-(methoxymethyl)-5-(thiazol-2-yl)pyrrolidine-2-carboxylic acid
(tert-butoxy)-N-cyclopropylcarboxamide
[132844-48-5] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 228.6±7.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.5±3.0 kJ/mol
Flash Point: 92.0±18.2 °C
Index of Refraction: 1.463
Molar Refractivity: 42.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.48
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 10.89
ACD/KOC (pH 5.5): 192.29
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.89
ACD/KOC (pH 7.4): 192.29
Polar Surface Area: 38 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 32.4±5.0 dyne/cm
Molar Volume: 154.5±5.0 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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.546  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1103
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5877.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.024E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -5.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5683
   Biowin2 (Non-Linear Model)     :   0.5156
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5929  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6611  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3217
   Biowin6 (MITI Non-Linear Model):   0.3115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0626
 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):  66.4 Pa (0.498 mm Hg)
  Log Koa (Koawin est  ): 7.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.52E-008 
       Octanol/air (Koa) model:  4.9E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.63E-006 
       Mackay model           :  3.61E-006 
       Octanol/air (Koa) model:  0.000392 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.6986 E-12 cm3/molecule-sec
      Half-Life =     2.892 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.703 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.62E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.33
      Log Koc:  1.420 

 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 = 0.928 (BCF = 8.471)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4647  hours   (193.6 days)
    Half-Life from Model Lake :  5.08E+004  hours   (2117 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.852           69.4         1000       
   Water     24.4            900          1000       
   Soil      74.6            1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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