ChemSpider 2D Image | 5-Chloro-2-(5-chloro-7-methyl-3-oxobenzo[b]thien-2(3H)-ylidene)-7-methylbenzo[b]thiophen-3(2H)-one | C18H10Cl2O2S2

5-Chloro-2-(5-chloro-7-methyl-3-oxobenzo[b]thien-2(3H)-ylidene)-7-methylbenzo[b]thiophen-3(2H)-one

  • Molecular FormulaC18H10Cl2O2S2
  • Average mass393.307 Da
  • Monoisotopic mass391.949921 Da
  • ChemSpider ID2275866

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-5-Chlor-2-(5-chlor-7-methyl-3-oxo-1-benzothiophen-2(3H)-yliden)-7-methyl-1-benzothiophen-3(2H)-on [German] [ACD/IUPAC Name]
(2Z)-5-Chloro-2-(5-chloro-7-methyl-3-oxo-1-benzothiophen-2(3H)-ylidene)-7-methyl-1-benzothiophen-3(2H)-one [ACD/IUPAC Name]
(2Z)-5-Chloro-2-(5-chloro-7-méthyl-3-oxo-1-benzothiophén-2(3H)-ylidène)-7-méthyl-1-benzothiophén-3(2H)-one [French] [ACD/IUPAC Name]
5462-29-3 [RN]
5-Chloro-2-(5-chloro-7-methyl-3-oxobenzo[b]thien-2(3H)-ylidene)-7-methylbenzo[b]thiophen-3(2H)-one
Benzo[b]thiophen-3(2H)-one, 5-chloro-2-(5-chloro-7-methyl-3-oxobenzo[b]thien-2(3H)-ylidene)-7-methyl-, (2Z)- [ACD/Index Name]
(δ2,2'(3H,3'H)-Bibenzo(b)thiophene)-3,3'-dione, 5,5'-dichloro-7,7'-dimethyl- (8CI)
[δ2,2' (3H,3'H)-Bibenzo[b]thiophene]-3,3'-dione, 5, 5'-dichloro-7,7'-dimethyl-
[δ2,2'(3H,3'H)-Bibenzo[b]thiophene]-3,3'-dione, 5,5'-dichloro-7,7'-dimethyl-
{[δ2,2'(3H,3'H)-Bibenzo[b]thiophene]-3,3'-dione,} 5, 5'-dichloro-7,7'-dimethyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS159872 [DBID]
AIDS-159872 [DBID]
C.I. 73385 [DBID]
CI 73385 [DBID]
NSC 17266 [DBID]
NSC17266 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 514.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 264.8±30.1 °C
Index of Refraction: 1.751
Molar Refractivity: 101.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 5.19
ACD/BCF (pH 5.5): 5189.66
ACD/KOC (pH 5.5): 15881.41
ACD/LogD (pH 7.4): 5.19
ACD/BCF (pH 7.4): 5189.66
ACD/KOC (pH 7.4): 15881.41
Polar Surface Area: 85 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 71.1±3.0 dyne/cm
Molar Volume: 248.4±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) =  5.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.1E-011  (Modified Grain method)
    VP  (exp database):  3.00E-10 mm Hg at 25 deg C
    Subcooled liquid VP: 2.58E-008 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0299
       log Kow used: 5.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015079 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.402E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.92  (KowWin est)
  Log Kaw used:  -10.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.824
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3185
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7222  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7681  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0943
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8775
 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):  3.44E-006 Pa (2.58E-008 mm Hg)
  Log Koa (Koawin est  ): 16.824
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.872 
       Octanol/air (Koa) model:  1.64E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.6009 E-12 cm3/molecule-sec
      Half-Life =     0.686 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.227 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.479E+004
      Log Koc:  4.170 

 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 = 3.015 (BCF = 1035)
       log Kow used: 5.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.807E+009  hours   (1.586E+008 days)
    Half-Life from Model Lake : 4.153E+010  hours   (1.73E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.78  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.01  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       4.25e-005       14.9         1000       
   Water     1.29            4.32e+003    1000       
   Soil      62              8.64e+003    1000       
   Sediment  36.7            3.89e+004    0          
     Persistence Time: 1.27e+004 hr

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