ChemSpider 2D Image | PIGMENT RED 88 | C16H4Cl4O2S2

PIGMENT RED 88

  • Molecular FormulaC16H4Cl4O2S2
  • Average mass434.144 Da
  • Monoisotopic mass431.840668 Da
  • ChemSpider ID11534535

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-4,7-Dichlor-2-(4,7-dichlor-3-oxo-1-benzothiophen-2(3H)-yliden)-1-benzothiophen-3(2H)-on [German] [ACD/IUPAC Name]
(2E)-4,7-Dichloro-2-(4,7-dichloro-3-oxo-1-benzothiophen-2(3H)-ylidene)-1-benzothiophen-3(2H)-one [ACD/IUPAC Name]
(2E)-4,7-Dichloro-2-(4,7-dichloro-3-oxo-1-benzothiophén-2(3H)-ylidène)-1-benzothiophén-3(2H)-one [French] [ACD/IUPAC Name]
14295-43-3 [RN]
4,7-Dichloro-2-(4,7-dichloro-3-oxobenzo(b)thien-2(3H)-ylidene)benzo(b)thiophen-3(2H)-one
4,7-Dichloro-2-(4,7-dichloro-3-oxobenzo(b)thien-2(3H)-ylidene)benzo(b)thiophene-3(2H)-one
Benzo(b)thiophen-3(2H)-one, 4,7-dichloro-2-(4,7-dichloro-3-oxobenzo(b)thien-2(3H)-ylidene)-
Benzo[b]thiophen-3(2H)-one, 4,7-dichloro-2-(4,7-dichloro-3-oxobenzo[b]thien-2(3H)-ylidene)-, (2E)- [ACD/Index Name]
PIGMENT RED 88
(2E)-4,7-dichloro-2-(4,7-dichloro-3-keto-benzothiophen-2-ylidene)benzothiophen-3-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UIG7NE7FVH [DBID]
UNII:UIG7NE7FVH [DBID]
UNII-UIG7NE7FVH [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 526.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 272.2±30.1 °C
Index of Refraction: 1.789
Molar Refractivity: 101.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 5.68
ACD/BCF (pH 5.5): 12137.18
ACD/KOC (pH 5.5): 29174.28
ACD/LogD (pH 7.4): 5.68
ACD/BCF (pH 7.4): 12137.18
ACD/KOC (pH 7.4): 29174.28
Polar Surface Area: 85 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 80.9±3.0 dyne/cm
Molar Volume: 239.7±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) =  6.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-011  (Modified Grain method)
    Subcooled liquid VP: 4.34E-009 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):  0.01136
       log Kow used: 6.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00077306 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 :   1.37E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.473E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.11  (KowWin est)
  Log Kaw used:  -11.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1752
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3684  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5156  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2864
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9385
 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):  5.79E-007 Pa (4.34E-009 mm Hg)
  Log Koa (Koawin est  ): 17.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.18 
       Octanol/air (Koa) model:  5.65E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.1823 E-12 cm3/molecule-sec
      Half-Life =     0.588 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.059 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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.541E+004
      Log Koc:  4.188 

 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 = 3.165 (BCF = 1461)
       log Kow used: 6.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.904E+009  hours   (3.71E+008 days)
    Half-Life from Model Lake : 9.714E+010  hours   (4.047E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.57  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.80  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       4.31e-005       13           1000       
   Water     1.08            4.32e+003    1000       
   Soil      59.1            8.64e+003    1000       
   Sediment  39.8            3.89e+004    0          
     Persistence Time: 1.33e+004 hr

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