ChemSpider 2D Image | dichlorphenolindophenol | C12H7Cl2NO2

dichlorphenolindophenol

  • Molecular FormulaC12H7Cl2NO2
  • Average mass268.095 Da
  • Monoisotopic mass266.985382 Da
  • ChemSpider ID13131

More details:






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

2,5-Cyclohexadien-1-one, 4-[(3,5-dichloro-4-hydroxyphenyl)imino]- [ACD/Index Name]
4-[(3,5-Dichlor-4-hydroxyphenyl)imino]-2,5-cyclohexadien-1-on [German] [ACD/IUPAC Name]
4-[(3,5-Dichloro-4-hydroxyphenyl)imino]-2,5-cyclohexadien-1-one [ACD/IUPAC Name]
4-[(3,5-Dichloro-4-hydroxyphényl)imino]-2,5-cyclohexadién-1-one [French] [ACD/IUPAC Name]
dichlorphenolindophenol
2,5-Cyclohexadien-1-one, 2,6-dichloro-4-[(4-hydroxyphenyl)imino]- (9CI)
2,6-Dichloro-4-[(4-hydroxyphenyl)imino]cyclohexa-2,5-dien-1-one
2,6-Dichloroindophenol
2,6-dichloro-N-4-hydroxyphenyl-p-benzoquinone monoimine
2217210
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C00102 [DBID]
CHEBI:945 [DBID]
NSC11217 [DBID]
NSC17842 [DBID]
ZINC04096213 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 401.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 196.6±28.7 °C
Index of Refraction: 1.633
Molar Refractivity: 66.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 111.97
ACD/KOC (pH 5.5): 1011.88
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 36.94
ACD/KOC (pH 7.4): 333.79
Polar Surface Area: 50 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 50.2±7.0 dyne/cm
Molar Volume: 186.7±7.0 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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-007  (Modified Grain method)
    Subcooled liquid VP: 3.75E-006 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):  153.7
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  253.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.394E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -9.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3777
   Biowin2 (Non-Linear Model)     :   0.0124
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2274  (months      )
   Biowin4 (Primary Survey Model) :   3.1477  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1500
   Biowin6 (MITI Non-Linear Model):   0.0184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7646
 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):  0.0005 Pa (3.75E-006 mm Hg)
  Log Koa (Koawin est  ): 12.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.006 
       Octanol/air (Koa) model:  0.746 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.178 
       Mackay model           :  0.324 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.1182 E-12 cm3/molecule-sec
      Half-Life =     0.463 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.552 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.251 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4578
      Log Koc:  3.661 

 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 = 1.304 (BCF = 20.12)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.044E+007  hours   (3.768E+006 days)
    Half-Life from Model Lake : 9.866E+008  hours   (4.111E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       6.66e-005       9.73         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.341           1.3e+004     0          
     Persistence Time: 2.73e+003 hr




                    

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