ChemSpider 2D Image | 4-[(2,3,5-Trichloro-4-hydroxyphenyl)imino]-2,5-cyclohexadien-1-one | C12H6Cl3NO2

4-[(2,3,5-Trichloro-4-hydroxyphenyl)imino]-2,5-cyclohexadien-1-one

  • Molecular FormulaC12H6Cl3NO2
  • Average mass302.540 Da
  • Monoisotopic mass300.946411 Da
  • ChemSpider ID133427

More details:

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

2,5-Cyclohexadien-1-one, 4-[(2,3,5-trichloro-4-hydroxyphenyl)imino]- [ACD/Index Name]
4-[(2,3,5-Trichlor-4-hydroxyphenyl)imino]-2,5-cyclohexadien-1-on [German] [ACD/IUPAC Name]
4-[(2,3,5-Trichloro-4-hydroxyphenyl)imino]-2,5-cyclohexadien-1-one [ACD/IUPAC Name]
4-[(2,3,5-Trichloro-4-hydroxyphényl)imino]-2,5-cyclohexadién-1-one [French] [ACD/IUPAC Name]
2,3,6-Trichloroindophenol
6038-83-1 [RN]
95071-33-3 [RN]
TCIP

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

Density: 1.5±0.1 g/cm3
Boiling Point: 434.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 216.7±28.7 °C
Index of Refraction: 1.648
Molar Refractivity: 71.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 469.16
ACD/KOC (pH 5.5): 2785.90
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 73.79
ACD/KOC (pH 7.4): 438.14
Polar Surface Area: 50 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 51.7±7.0 dyne/cm
Molar Volume: 196.0±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.85E-008  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  27.42
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.069 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 :   7.88E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.041E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -9.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1789
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9447  (months      )
   Biowin4 (Primary Survey Model) :   2.9327  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0455
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0714
 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):  0.000161 Pa (1.21E-006 mm Hg)
  Log Koa (Koawin est  ): 13.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0186 
       Octanol/air (Koa) model:  4.49 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.402 
       Mackay model           :  0.598 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.8221 E-12 cm3/molecule-sec
      Half-Life =     0.469 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.624 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): 0.5 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7726
      Log Koc:  3.888 

 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 = 1.800 (BCF = 63.07)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  7.88E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.292E+008  hours   (5.385E+006 days)
    Half-Life from Model Lake :  1.41E+009  hours   (5.874E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       6.85e-005       9.84         1000       
   Water     8.79            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.49            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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