ChemSpider 2D Image | 2-Methyl-2-propanyl [(4-benzyl-2-morpholinyl)methyl]carbamate | C17H26N2O3

2-Methyl-2-propanyl [(4-benzyl-2-morpholinyl)methyl]carbamate

  • Molecular FormulaC17H26N2O3
  • Average mass306.400 Da
  • Monoisotopic mass306.194336 Da
  • ChemSpider ID13946448

More details:

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

[(4-Benzyl-2-morpholinyl)méthyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl [(4-benzyl-2-morpholinyl)methyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[(4-benzyl-2-morpholinyl)methyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[[4-(phenylmethyl)-2-morpholinyl]methyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
(4-Benzyl-morpholin-2-ylmethyl)-carbamic acid tert-butyl ester
[146944-34-5] [RN]
1,1-dimethylethyl {[4-(phenylmethyl)-2-morpholinyl]methyl}carbamate
146944-34-5 [RN]
4-benzyl-2-(tert-butoxycarbonyl)aminomethylmorpholine
5-((3-Methoxyphenoxy)methyl)-4-phenethyl-4H-1,2,4-triazole-3-thiol
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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: 423.1±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.7±3.0 kJ/mol
    Flash Point: 209.7±23.2 °C
    Index of Refraction: 1.520
    Molar Refractivity: 86.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.27
    ACD/LogD (pH 5.5): 1.77
    ACD/BCF (pH 5.5): 8.18
    ACD/KOC (pH 5.5): 89.54
    ACD/LogD (pH 7.4): 2.60
    ACD/BCF (pH 7.4): 54.43
    ACD/KOC (pH 7.4): 595.45
    Polar Surface Area: 51 Å2
    Polarizability: 34.1±0.5 10-24cm3
    Surface Tension: 39.6±3.0 dyne/cm
    Molar Volume: 282.8±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-006  (Modified Grain method)
    Subcooled liquid VP: 2.04E-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):  1341
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4717.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.40E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.999E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -11.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.779
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0728
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0218  (months      )
   Biowin4 (Primary Survey Model) :   3.1530  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1510
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6299
 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):  0.00272 Pa (2.04E-005 mm Hg)
  Log Koa (Koawin est  ): 13.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0011 
       Octanol/air (Koa) model:  14.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0383 
       Mackay model           :  0.0811 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.3464 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.816 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0597 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2392
      Log Koc:  3.379 

 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  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.042 (BCF = 11.02)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  7.4E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.385E+010  hours   (5.771E+008 days)
    Half-Life from Model Lake : 1.511E+011  hours   (6.295E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       4.92e-007       1.63         1000       
   Water     18.1            1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 2.15e+003 hr

    Click to predict properties on the Chemicalize site


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