ChemSpider 2D Image | 1-benzhydryl-3-methylazetidin-3-ol | C17H19NO

1-benzhydryl-3-methylazetidin-3-ol

  • Molecular FormulaC17H19NO
  • Average mass253.339 Da
  • Monoisotopic mass253.146667 Da
  • ChemSpider ID8419476

More details:






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

1-(Diphenylmethyl)-3-methyl-3-azetidinol [ACD/IUPAC Name]
1-(Diphenylmethyl)-3-methyl-3-azetidinol [German] [ACD/IUPAC Name]
1-(Diphénylméthyl)-3-méthyl-3-azétidinol [French] [ACD/IUPAC Name]
1-benzhydryl-3-methylazetidin-3-ol
3-Azetidinol, 1-(diphenylmethyl)-3-methyl- [ACD/Index Name]
40320-63-6 [RN]
[40320-63-6] [RN]
1-(diphenylmethyl)-3-methylazetidin-3-ol
1-diphenylmethyl-3-hydroxy-3-methylazetidine
MFCD05664927
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 356.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 63.5±3.0 kJ/mol
    Flash Point: 77.0±22.0 °C
    Index of Refraction: 1.620
    Molar Refractivity: 77.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.92
    ACD/LogD (pH 5.5): 1.92
    ACD/BCF (pH 5.5): 9.98
    ACD/KOC (pH 5.5): 97.28
    ACD/LogD (pH 7.4): 2.82
    ACD/BCF (pH 7.4): 80.10
    ACD/KOC (pH 7.4): 780.82
    Polar Surface Area: 23 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 50.7±3.0 dyne/cm
    Molar Volume: 219.6±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) =  2.67
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  366.44  (Adapted Stein & Brown method)
        Melting Pt (deg C):  129.56  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.58E-007  (Modified Grain method)
        Subcooled liquid VP: 1.76E-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):  1200
           log Kow used: 2.67 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1181.6 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.76E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.389E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.67  (KowWin est)
      Log Kaw used:  -9.559  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.229
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4939
       Biowin2 (Non-Linear Model)     :   0.2816
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2164  (months      )
       Biowin4 (Primary Survey Model) :   3.0506  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0535
       Biowin6 (MITI Non-Linear Model):   0.0365
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.3774
     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):  0.000235 Pa (1.76E-006 mm Hg)
      Log Koa (Koawin est  ): 12.229
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0128 
           Octanol/air (Koa) model:  0.416 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.316 
           Mackay model           :  0.506 
           Octanol/air (Koa) model:  0.971 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  61.4349 E-12 cm3/molecule-sec
          Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.089 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.411 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3983
          Log Koc:  3.600 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
        Rate constants can NOT be estimated for this structure!
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.359 (BCF = 22.88)
           log Kow used: 2.67 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.76E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.379E+008  hours   (5.744E+006 days)
        Half-Life from Model Lake : 1.504E+009  hours   (6.266E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.68  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     3.58  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       5.64e-005       4.18         1000       
       Water     12.9            1.44e+003    1000       
       Soil      86.9            2.88e+003    1000       
       Sediment  0.155           1.3e+004     0          
         Persistence Time: 2.5e+003 hr
    
    
    
    
                        

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