ChemSpider 2D Image | 1-Benzhydryl-3-[(Boc-amino)methyl]azetidine | C22H28N2O2

1-Benzhydryl-3-[(Boc-amino)methyl]azetidine

  • Molecular FormulaC22H28N2O2
  • Average mass352.470 Da
  • Monoisotopic mass352.215088 Da
  • ChemSpider ID11279576

More details:

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

{[1-(Diphénylméthyl)-3-azétidinyl]méthyl}carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
1,1-Dimethylethyl N-[[1-(diphenylmethyl)-3-azetidinyl]methyl]carbamate
1-Benzhydryl-3-[(Boc-amino)methyl]azetidine
2-Methyl-2-propanyl {[1-(diphenylmethyl)-3-azetidinyl]methyl}carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-{[1-(diphenylmethyl)-3-azetidinyl]methyl}carbamat [German] [ACD/IUPAC Name]
91189-19-4 [RN]
Carbamic acid, N-[[1-(diphenylmethyl)-3-azetidinyl]methyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
(1-Benzhydryl-azetidin-3-ylmethyl)-carbamic acid tert-butyl ester
[[1-(diphenylmethyl)-3-azetidinyl]methyl]-carbamic acid 1,1-dimethylethyl ester
3-(Aminomethyl)-1-benzhydrylazetidine 3-BOC protected
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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: 462.4±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±3.0 kJ/mol
    Flash Point: 233.4±23.2 °C
    Index of Refraction: 1.564
    Molar Refractivity: 104.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.93
    ACD/LogD (pH 5.5): 2.81
    ACD/BCF (pH 5.5): 34.06
    ACD/KOC (pH 5.5): 156.30
    ACD/LogD (pH 7.4): 4.21
    ACD/BCF (pH 7.4): 853.27
    ACD/KOC (pH 7.4): 3916.12
    Polar Surface Area: 42 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 43.3±3.0 dyne/cm
    Molar Volume: 320.1±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.39E-008  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  6.359
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8023 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 :   5.11E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.202E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -10.680  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.340
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5263
   Biowin2 (Non-Linear Model)     :   0.2083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9506  (months      )
   Biowin4 (Primary Survey Model) :   3.1012  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2222
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4712
 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):  0.000177 Pa (1.33E-006 mm Hg)
  Log Koa (Koawin est  ): 15.340
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0169 
       Octanol/air (Koa) model:  537 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.379 
       Mackay model           :  0.575 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.1058 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.100 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.477 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.087E+005
      Log Koc:  5.706 

 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 = 2.890 (BCF = 776.3)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.151E+009  hours   (8.963E+007 days)
    Half-Life from Model Lake : 2.347E+010  hours   (9.778E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       3.9e-006        4.2          1000       
   Water     7.28            1.44e+003    1000       
   Soil      82.3            2.88e+003    1000       
   Sediment  10.4            1.3e+004     0          
     Persistence Time: 3.19e+003 hr

    Click to predict properties on the Chemicalize site


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