ChemSpider 2D Image | 7-Chloro-3,4-dihydro-1-benzoxepin-5(2H)-one | C10H9ClO2

7-Chloro-3,4-dihydro-1-benzoxepin-5(2H)-one

  • Molecular FormulaC10H9ClO2
  • Average mass196.630 Da
  • Monoisotopic mass196.029114 Da
  • ChemSpider ID4267664

More details:

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

1-Benzoxepin-5(2H)-one, 7-chloro-3,4-dihydro- [ACD/Index Name]
55579-90-3 [RN]
7-Chlor-3,4-dihydro-1-benzoxepin-5(2H)-on [German] [ACD/IUPAC Name]
7-Chloro-3,4-dihydro-1-benzoxepin-5(2H)-one [ACD/IUPAC Name]
7-Chloro-3,4-dihydro-1-benzoxépin-5(2H)-one [French] [ACD/IUPAC Name]
7-Chloro-3,4-dihydro-2H-benzo[b]oxepin-5-one
[55579-90-3] [RN]
7-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-one
7-chloro-2H,3H,4H-benzo[f]oxepin-5-one
7-chloro-3,4-dihydro-2H-1-benzoxepin-5-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 335.0±41.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.8±3.0 kJ/mol
    Flash Point: 151.0±26.6 °C
    Index of Refraction: 1.561
    Molar Refractivity: 49.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.39
    ACD/LogD (pH 5.5): 2.70
    ACD/BCF (pH 5.5): 66.54
    ACD/KOC (pH 5.5): 702.40
    ACD/LogD (pH 7.4): 2.70
    ACD/BCF (pH 7.4): 66.54
    ACD/KOC (pH 7.4): 702.40
    Polar Surface Area: 26 Å2
    Polarizability: 19.7±0.5 10-24cm3
    Surface Tension: 44.0±3.0 dyne/cm
    Molar Volume: 153.5±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00147  (Modified Grain method)
    Subcooled liquid VP: 0.00479 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):  1855
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1448.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.16E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.050E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -4.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2020
   Biowin2 (Non-Linear Model)     :   0.0040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5603  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4315  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3252
   Biowin6 (MITI Non-Linear Model):   0.0938
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4083
 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):  0.639 Pa (0.00479 mm Hg)
  Log Koa (Koawin est  ): 6.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.7E-006 
       Octanol/air (Koa) model:  3.14E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00017 
       Mackay model           :  0.000376 
       Octanol/air (Koa) model:  2.51E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.4320 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.901 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.990830 E-17 cm3/molecule-sec
      Half-Life =     1.157 Days (at 7E11 mol/cm3)
      Half-Life =     27.759 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000273 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.93
      Log Koc:  1.229 

 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 = 0.553 (BCF = 3.574)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  8.16E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1008  hours   (41.98 days)
    Half-Life from Model Lake : 1.111E+004  hours   (462.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.125           1.69         1000       
   Water     39.1            900          1000       
   Soil      60.7            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 690 hr

    Click to predict properties on the Chemicalize site


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