ChemSpider 2D Image | 2-Chloro-4,5-dihydro-10H-benzo[5,6]cyclohepta[1,2-b]thiophen-10-one | C13H9ClOS

2-Chloro-4,5-dihydro-10H-benzo[5,6]cyclohepta[1,2-b]thiophen-10-one

  • Molecular FormulaC13H9ClOS
  • Average mass248.728 Da
  • Monoisotopic mass248.006256 Da
  • ChemSpider ID788789

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

10H-Benzo[5,6]cyclohepta[1,2-b]thiophen-10-one, 2-chloro-4,5-dihydro- [ACD/Index Name]
2-Chlor-4,5-dihydro-10H-benzo[5,6]cyclohepta[1,2-b]thiophen-10-on [German] [ACD/IUPAC Name]
2-Chloro-4,5-dihydro-10H-benzo[5,6]cyclohepta[1,2-b]thiophen-10-one [ACD/IUPAC Name]
2-Chloro-4,5-dihydro-10H-benzo[5,6]cyclohepta[1,2-b]thiophén-10-one [French] [ACD/IUPAC Name]
2-chloro-4,5-dihydrobenzo[1,2]cyclohepta[3,4-c]thiophen-10-one
343320-75-2 [RN]
AC1LIBXC
AGN-PC-0JXTZO
AI-942/8013341
MCULE-6222083027
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI-942/13331787 [DBID]
ZINC00480859 [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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.2E-006  (Modified Grain method)
    Subcooled liquid VP: 4.93E-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):  0.1007
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35217 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.365E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -4.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5629
   Biowin2 (Non-Linear Model)     :   0.1373
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2707  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1643  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0258
   Biowin6 (MITI Non-Linear Model):   0.0244
 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):  0.00657 Pa (4.93E-005 mm Hg)
  Log Koa (Koawin est  ): 9.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000456 
       Octanol/air (Koa) model:  0.00143 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0162 
       Mackay model           :  0.0352 
       Octanol/air (Koa) model:  0.103 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.9000 E-12 cm3/molecule-sec
      Half-Life =     0.488 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.861 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0257 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3153
      Log Koc:  3.499 

 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 = 2.308 (BCF = 203.3)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2200  hours   (91.67 days)
    Half-Life from Model Lake : 2.413E+004  hours   (1006 days)

 Removal In Wastewater Treatment:
    Total removal:              77.70  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.02  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       0.293           11.7         1000       
   Water     11.3            900          1000       
   Soil      62.7            1.8e+003     1000       
   Sediment  25.8            8.1e+003     0          
     Persistence Time: 1.49e+003 hr

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