ChemSpider 2D Image | Japan Red 226 | C18H10Cl2O2S2

Japan Red 226

  • Molecular FormulaC18H10Cl2O2S2
  • Average mass393.307 Da
  • Monoisotopic mass391.949921 Da
  • ChemSpider ID2121281

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-6-Chlor-2-(6-chlor-4-methyl-3-oxo-1-benzothiophen-2(3H)-yliden)-4-methyl-1-benzothiophen-3(2H)-on [German] [ACD/IUPAC Name]
(2Z)-6-Chloro-2-(6-chloro-4-methyl-3-oxo-1-benzothiophen-2(3H)-ylidene)-4-methyl-1-benzothiophen-3(2H)-one [ACD/IUPAC Name]
(2Z)-6-Chloro-2-(6-chloro-4-méthyl-3-oxo-1-benzothiophén-2(3H)-ylidène)-4-méthyl-1-benzothiophén-3(2H)-one [French] [ACD/IUPAC Name]
2379-74-0 [RN]
Benzo[b]thiophen-3(2H)-one, 6-chloro-2-(6-chloro-4-methyl-3-oxobenzo[b]thien-2(3H)-ylidene)-4-methyl-, (2Z)- [ACD/Index Name]
Japan Red 226
(2Z)-6-CHLORO-2-(6-CHLORO-4-METHYL-3-OXO-1-BENZOTHIOPHEN-2-YLIDENE)-4-METHYL-1-BENZOTHIOPHEN-3-ONE
(δ,(sup 2,2'(3H,3'H))-Bibenzo(b)thiophene)-3,3'-dione, 6,6'-dichloro-4,4'-dimethyl- (8CI)
11484 Red
5,5'-Dichloro-3,3'-dimethyl-thioindigo
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00415508 [DBID]
C.I. 73360 [DBID]
CI 73360 [DBID]
ZINC04712894 [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: 529.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 273.8±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): 5.69
ACD/BCF (pH 5.5): 12481.18
ACD/KOC (pH 5.5): 29763.81
ACD/LogD (pH 7.4): 5.69
ACD/BCF (pH 7.4): 12481.18
ACD/KOC (pH 7.4): 29763.81
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) =  5.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-010  (Modified Grain method)
    Subcooled liquid VP: 1.48E-008 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):  0.1531
       log Kow used: 5.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015199 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.428E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.08  (KowWin est)
  Log Kaw used:  -10.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3348
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8304  (months      )
   Biowin4 (Primary Survey Model) :   2.9014  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1445
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1539
 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):  1.97E-006 Pa (1.48E-008 mm Hg)
  Log Koa (Koawin est  ): 15.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52 
       Octanol/air (Koa) model:  662 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.7563 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.237 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.102895 E-17 cm3/molecule-sec
      Half-Life =     1.039 Days (at 7E11 mol/cm3)
      Half-Life =     24.938 Hrs
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9834
      Log Koc:  3.993 

 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 = 2.375 (BCF = 237.3)
       log Kow used: 5.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.065E+009  hours   (4.439E+007 days)
    Half-Life from Model Lake : 1.162E+010  hours   (4.842E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              80.08  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.39  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       0.000355        2.25         1000       
   Water     5.86            1.44e+003    1000       
   Soil      72.9            2.88e+003    1000       
   Sediment  21.3            1.3e+004     0          
     Persistence Time: 3.59e+003 hr

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