ChemSpider 2D Image | 1-Benzoyl-4-azepanone | C13H15NO2

1-Benzoyl-4-azepanone

  • Molecular FormulaC13H15NO2
  • Average mass217.264 Da
  • Monoisotopic mass217.110275 Da
  • ChemSpider ID11397172

More details:

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

15923-40-7 [RN]
1-Benzoyl-4-azepanone [ACD/IUPAC Name]
MFCD06412563 [MDL number]
N-Benzoyl-4-perhydroazepinone
[15923-40-7] [RN]
1-benzoylazepan-4-one
1-BENZOYLAZEPAN-4-ONE|1-BENZOYLAZEPAN-4-ONE
2-(Thiazol-2-ylthio)acetic acid
N-Benzoyl-hexahydro-4-azepin-4-one

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

CCRIS 4693 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 389.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.8±3.0 kJ/mol
    Flash Point: 178.8±18.3 °C
    Index of Refraction: 1.560
    Molar Refractivity: 61.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.15
    ACD/LogD (pH 5.5): 0.74
    ACD/BCF (pH 5.5): 2.15
    ACD/KOC (pH 5.5): 60.13
    ACD/LogD (pH 7.4): 0.74
    ACD/BCF (pH 7.4): 2.15
    ACD/KOC (pH 7.4): 60.13
    Polar Surface Area: 37 Å2
    Polarizability: 24.2±0.5 10-24cm3
    Surface Tension: 45.9±3.0 dyne/cm
    Molar Volume: 188.8±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) =  0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.66E-006  (Modified Grain method)
    Subcooled liquid VP: 5.89E-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):  1.253e+004
       log Kow used: 0.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8692.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.58E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.520E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.53  (KowWin est)
  Log Kaw used:  -9.642  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9892
   Biowin2 (Non-Linear Model)     :   0.9813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6644  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7224  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4499
   Biowin6 (MITI Non-Linear Model):   0.4393
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9827
 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):  0.00785 Pa (5.89E-005 mm Hg)
  Log Koa (Koawin est  ): 10.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000382 
       Octanol/air (Koa) model:  0.00365 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0136 
       Mackay model           :  0.0297 
       Octanol/air (Koa) model:  0.226 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.6259 E-12 cm3/molecule-sec
      Half-Life =     0.251 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.011 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0216 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  114.6
      Log Koc:  2.059 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.58E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.547E+008  hours   (6.444E+006 days)
    Half-Life from Model Lake : 1.687E+009  hours   (7.03E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       7.71e-005       6.02         1000       
   Water     44.2            900          1000       
   Soil      55.7            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 1e+003 hr

    Click to predict properties on the Chemicalize site


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