ChemSpider 2D Image | tert-butyl benzyl(2-hydroxyethyl)carbamate | C14H21NO3

tert-butyl benzyl(2-hydroxyethyl)carbamate

  • Molecular FormulaC14H21NO3
  • Average mass251.321 Da
  • Monoisotopic mass251.152145 Da
  • ChemSpider ID8928570

More details:

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

121496-39-7 [RN]
2-Methyl-2-propanyl benzyl(2-hydroxyethyl)carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-benzyl(2-hydroxyethyl)carbamat [German] [ACD/IUPAC Name]
Benzyl(2-hydroxyéthyl)carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Carbamic acid, N-(2-hydroxyethyl)-N-(phenylmethyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-butyl benzyl(2-hydroxyethyl)carbamate
(tert-butoxy)-N-(2-hydroxyethyl)-N-benzylcarboxamide
[121496-39-7] [RN]
2-(Boc-amino)-5-(hydroxymethyl)thiazole
carbamic acid, (2-hydroxyethyl)(phenylmethyl)-, 1,1-dimethylethyl ester
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 372.9±31.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.4±3.0 kJ/mol
    Flash Point: 179.3±24.8 °C
    Index of Refraction: 1.527
    Molar Refractivity: 70.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.89
    ACD/LogD (pH 5.5): 2.79
    ACD/BCF (pH 5.5): 77.77
    ACD/KOC (pH 5.5): 785.35
    ACD/LogD (pH 7.4): 2.79
    ACD/BCF (pH 7.4): 77.77
    ACD/KOC (pH 7.4): 785.35
    Polar Surface Area: 50 Å2
    Polarizability: 28.0±0.5 10-24cm3
    Surface Tension: 42.1±3.0 dyne/cm
    Molar Volume: 229.6±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.14E-007  (Modified Grain method)
    Subcooled liquid VP: 5.71E-006 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):  183.8
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1393.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.644E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -10.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8103
   Biowin2 (Non-Linear Model)     :   0.8379
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5669  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6597  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2352
   Biowin6 (MITI Non-Linear Model):   0.1803
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1816
 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):  0.000761 Pa (5.71E-006 mm Hg)
  Log Koa (Koawin est  ): 12.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00394 
       Octanol/air (Koa) model:  0.989 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.125 
       Mackay model           :  0.24 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.8289 E-12 cm3/molecule-sec
      Half-Life =     0.384 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.612 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.182 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  203.4
      Log Koc:  2.308 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.041E-012  L/mol-sec
  Kb Half-Life at pH 8: 2.110E+010  years  
  Kb Half-Life at pH 7: 2.110E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.545 (BCF = 3.511)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.304E+008  hours   (2.21E+007 days)
    Half-Life from Model Lake : 5.786E+009  hours   (2.411E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       1.69e-005       9.22         1000       
   Water     16.4            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  0.125           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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