ChemSpider 2D Image | Ethyl 1-benzhydryl-2-azetidinecarboxylate | C19H21NO2

Ethyl 1-benzhydryl-2-azetidinecarboxylate

  • Molecular FormulaC19H21NO2
  • Average mass295.375 Da
  • Monoisotopic mass295.157227 Da
  • ChemSpider ID519530

More details:

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

1-(Diphénylméthyl)-2-azétidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
1-(diphenylmethyl)-2-azetidinecarboxylic acid ethyl ester
2-Azetidinecarboxylic acid, 1-(diphenylmethyl)-, ethyl ester [ACD/Index Name]
71556-64-4 [RN]
Ethyl 1-(diphenylmethyl)-2-azetidinecarboxylate [ACD/IUPAC Name]
Ethyl 1-benzhydryl-2-azetidinecarboxylate
ethyl 1-benzhydrylazetidine-2-carboxylate
Ethyl-1-(diphenylmethyl)-2-azetidincarboxylat [German] [ACD/IUPAC Name]
1-Benzhydryl-azetidine-2-carboxylic acid, ethyl ester
azepane-2-carboxylic acid
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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: 380.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.8±3.0 kJ/mol
Flash Point: 123.3±18.8 °C
Index of Refraction: 1.585
Molar Refractivity: 86.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 280.17
ACD/KOC (pH 5.5): 1668.37
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 493.85
ACD/KOC (pH 7.4): 2940.85
Polar Surface Area: 30 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 258.3±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-006  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  88.95
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.544 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 :   8.79E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.855E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -6.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8320
   Biowin2 (Non-Linear Model)     :   0.9862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4758  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3723  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2664
   Biowin6 (MITI Non-Linear Model):   0.1054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8059
 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):  0.00221 Pa (1.66E-005 mm Hg)
  Log Koa (Koawin est  ): 10.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00136 
       Octanol/air (Koa) model:  0.00358 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0467 
       Mackay model           :  0.0978 
       Octanol/air (Koa) model:  0.223 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.2690 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.605 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0722 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.888E+004
      Log Koc:  4.689 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.747E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.575  years  
  Kb Half-Life at pH 7:     125.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.163 (BCF = 145.4)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  8.79E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.145E+005  hours   (4770 days)
    Half-Life from Model Lake : 1.249E+006  hours   (5.204E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       0.0511          5.21         1000       
   Water     12.8            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  1.56            8.1e+003     0          
     Persistence Time: 1.59e+003 hr

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