ChemSpider 2D Image | [3,5-Bis(2-methyl-2-propanyl)phenyl](3-phenyl-1-azetidinyl)methanone | C24H31NO

[3,5-Bis(2-methyl-2-propanyl)phenyl](3-phenyl-1-azetidinyl)methanone

  • Molecular FormulaC24H31NO
  • Average mass349.509 Da
  • Monoisotopic mass349.240570 Da
  • ChemSpider ID1038269

More details:

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

[3,5-Bis(2-methyl-2-propanyl)phenyl](3-phenyl-1-azetidinyl)methanon [German] [ACD/IUPAC Name]
[3,5-Bis(2-methyl-2-propanyl)phenyl](3-phenyl-1-azetidinyl)methanone [ACD/IUPAC Name]
[3,5-Bis(2-méthyl-2-propanyl)phényl](3-phényl-1-azétidinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, [3,5-bis(1,1-dimethylethyl)phenyl](3-phenyl-1-azetidinyl)- [ACD/Index Name]
(3,5-ditert-butylphenyl)-(3-phenylazetidin-1-yl)methanone
(3,5-di-tert-butylphenyl)(3-phenylazetidin-1-yl)methanone
(3,5-Di-tert-butyl-phenyl)-(3-phenyl-azetidin-1-yl)-methanone
1-(3,5-ditert-butylbenzoyl)-3-phenylazetidine
667895-64-9 [RN]
AC1LO8Y3
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-518/41793823 [DBID]
ZINC01018272 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 468.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.1±3.0 kJ/mol
    Flash Point: 202.2±19.9 °C
    Index of Refraction: 1.556
    Molar Refractivity: 108.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.34
    ACD/LogD (pH 5.5): 5.92
    ACD/BCF (pH 5.5): 18532.47
    ACD/KOC (pH 5.5): 39497.84
    ACD/LogD (pH 7.4): 5.92
    ACD/BCF (pH 7.4): 18532.47
    ACD/KOC (pH 7.4): 39497.84
    Polar Surface Area: 20 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 40.1±3.0 dyne/cm
    Molar Volume: 336.6±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) =  6.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-008  (Modified Grain method)
    Subcooled liquid VP: 6.77E-007 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):  0.01557
       log Kow used: 6.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0069684 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.258E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.56  (KowWin est)
  Log Kaw used:  -6.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6062
   Biowin2 (Non-Linear Model)     :   0.4174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8955  (months      )
   Biowin4 (Primary Survey Model) :   3.1784  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0321
   Biowin6 (MITI Non-Linear Model):   0.0168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7443
 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):  9.03E-005 Pa (6.77E-007 mm Hg)
  Log Koa (Koawin est  ): 13.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0332 
       Octanol/air (Koa) model:  6.49 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.546 
       Mackay model           :  0.727 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.0783 E-12 cm3/molecule-sec
      Half-Life =     0.381 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.571 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.636 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.838E+005
      Log Koc:  5.584 

 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 = 4.352 (BCF = 2.247e+004)
       log Kow used: 6.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.258E+005  hours   (1.357E+004 days)
    Half-Life from Model Lake : 3.554E+006  hours   (1.481E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.51  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.74  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       0.0155          9.14         1000       
   Water     1.6             1.44e+003    1000       
   Soil      42.4            2.88e+003    1000       
   Sediment  55.9            1.3e+004     0          
     Persistence Time: 5.55e+003 hr

    Click to predict properties on the Chemicalize site


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