ChemSpider 2D Image | 2-Chloro-9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-one | C13H9ClOS

2-Chloro-9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-one

  • Molecular FormulaC13H9ClOS
  • Average mass248.728 Da
  • Monoisotopic mass248.006256 Da
  • ChemSpider ID788790

More details:

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

2-Chlor-9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-on [German] [ACD/IUPAC Name]
2-Chloro-9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-one [ACD/IUPAC Name]
2-Chloro-9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophén-4-one [French] [ACD/IUPAC Name]
4H-Benzo[4,5]cyclohepta[1,2-b]thiophen-4-one, 2-chloro-9,10-dihydro- [ACD/Index Name]
5189-18-4 [RN]
2-chloro-4,5-dihydrobenzo[1,2]cyclohepta[3,4-c]thiophen-10-one
2-chloro-9,10-dihydrobenzo[a]thiopheno[3,2-d][7]annulen-4-one
AC1LIBXF
AG-B-90496
AGN-PC-0JXTZP
More...

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

AI-942/13331788 [DBID]
ZINC00480860 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 409.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.2±3.0 kJ/mol
    Flash Point: 201.5±28.7 °C
    Index of Refraction: 1.652
    Molar Refractivity: 66.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.78
    ACD/LogD (pH 5.5): 4.08
    ACD/BCF (pH 5.5): 737.32
    ACD/KOC (pH 5.5): 3928.87
    ACD/LogD (pH 7.4): 4.08
    ACD/BCF (pH 7.4): 737.32
    ACD/KOC (pH 7.4): 3928.87
    Polar Surface Area: 45 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 53.6±3.0 dyne/cm
    Molar Volume: 181.7±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000111 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):  8.789
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0211 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.300E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -5.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.719
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5624
   Biowin2 (Non-Linear Model)     :   0.1357
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2685  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1628  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0228
   Biowin6 (MITI Non-Linear Model):   0.0237
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6788
 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):  0.0148 Pa (0.000111 mm Hg)
  Log Koa (Koawin est  ): 9.719
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000203 
       Octanol/air (Koa) model:  0.00129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00727 
       Mackay model           :  0.016 
       Octanol/air (Koa) model:  0.0932 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.7144 E-12 cm3/molecule-sec
      Half-Life =     1.593 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.116 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2643
      Log Koc:  3.422 

 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 = 1.554 (BCF = 35.8)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.892E+004  hours   (788.5 days)
    Half-Life from Model Lake : 2.066E+005  hours   (8607 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.256           38.2         1000       
   Water     12.4            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  3.06            8.1e+003     0          
     Persistence Time: 1.62e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement