ChemSpider 2D Image | 7-(4-chlorobenzoyl)-2,3,4,5-tetrahydro-1-benzoxepine | C17H15ClO2

7-(4-chlorobenzoyl)-2,3,4,5-tetrahydro-1-benzoxepine

  • Molecular FormulaC17H15ClO2
  • Average mass286.753 Da
  • Monoisotopic mass286.076050 Da
  • ChemSpider ID670636

More details:

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

(4-Chlorophenyl)(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone [ACD/IUPAC Name]
(4-Chlorophényl)(2,3,4,5-tétrahydro-1-benzoxépin-7-yl)méthanone [French] [ACD/IUPAC Name]
(4-Chloro-phenyl)-(2,3,4,5-tetrahydro-benzo[b]oxepin-7-yl)-methanone
(4-Chlorphenyl)(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanon [German] [ACD/IUPAC Name]
7-(4-chlorobenzoyl)-2,3,4,5-tetrahydro-1-benzoxepine
Methanone, (4-chlorophenyl)(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)- [ACD/Index Name]
(4-chlorophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone
147394-53-4 [RN]

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

BAS 01293659 [DBID]
ZINC00243954 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 452.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.2±3.0 kJ/mol
    Flash Point: 182.2±27.7 °C
    Index of Refraction: 1.590
    Molar Refractivity: 79.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.18
    ACD/LogD (pH 5.5): 4.96
    ACD/BCF (pH 5.5): 3438.79
    ACD/KOC (pH 5.5): 11829.15
    ACD/LogD (pH 7.4): 4.96
    ACD/BCF (pH 7.4): 3438.79
    ACD/KOC (pH 7.4): 11829.15
    Polar Surface Area: 26 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 46.4±3.0 dyne/cm
    Molar Volume: 235.1±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-006  (Modified Grain method)
    Subcooled liquid VP: 1.64E-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):  2.376
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.273 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.810E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -4.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0881
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3277  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2367  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1148
   Biowin6 (MITI Non-Linear Model):   0.0234
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2977
 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):  0.00219 Pa (1.64E-005 mm Hg)
  Log Koa (Koawin est  ): 9.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00137 
       Octanol/air (Koa) model:  0.000478 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0472 
       Mackay model           :  0.0989 
       Octanol/air (Koa) model:  0.0368 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.2047 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.772 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.497500 E-17 cm3/molecule-sec
      Half-Life =     0.176 Days (at 7E11 mol/cm3)
      Half-Life =      4.233 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0731 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1180
      Log Koc:  3.072 

 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 = 1.877 (BCF = 75.39)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2867  hours   (119.5 days)
    Half-Life from Model Lake : 3.142E+004  hours   (1309 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.045           1.13         1000       
   Water     15.5            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  10.1            8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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