ChemSpider 2D Image | Gibbs Reagent | C6H2Cl3NO

Gibbs Reagent

  • Molecular FormulaC6H2Cl3NO
  • Average mass210.445 Da
  • Monoisotopic mass208.920197 Da
  • ChemSpider ID7275

More details:

Featured data source
The Merck Index Online

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

2,6-Dichloro-4-benzoquinone 4-chlorimine
101-38-2 [RN]
2,5-Cyclohexadien-1-one, 2,6-dichloro-4-(chloroimino)- [ACD/Index Name]
2,6-Dichlor-4-(chlorimino)-2,5-cyclohexadien-1-on [German] [ACD/IUPAC Name]
2,6-Dichloro-4-(chloroimino)-2,5-cyclohexadien-1-one [ACD/IUPAC Name]
2,6-Dichloro-4-(chloroimino)-2,5-cyclohexadién-1-one [French] [ACD/IUPAC Name]
2,6-dichloro-4-(chloroimino)cyclohexa-2,5-dien-1-one
2,6-Dichloro-p-benzoquinone-4-chloroimine
2,6-Dichloroquinone-4-chloroimide
202-937-2 [EINECS]
More...

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

2364249 [DBID]
Y19A13RZO0 [DBID]
35620_FLUKA [DBID]
AI3-52333 [DBID]
BRN 2364249 [DBID]
D6511_SIGMA [DBID]
e2 [DBID]
NSC 6293 [DBID]
NSC6293 [DBID]
UNII:Y19A13RZO0 [DBID]
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point: 262.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.0±3.0 kJ/mol
Flash Point: 104.3±19.3 °C
Index of Refraction: 1.612
Molar Refractivity: 45.4±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 25.03
ACD/KOC (pH 5.5): 348.83
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 25.03
ACD/KOC (pH 7.4): 348.83
Polar Surface Area: 29 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 47.9±7.0 dyne/cm
Molar Volume: 130.4±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00442  (Modified Grain method)
    MP  (exp database):  66 deg C
    Subcooled liquid VP: 0.0107 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):  312.8
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99.832 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 :   3.35E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.913E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -3.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.313
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4314
   Biowin2 (Non-Linear Model)     :   0.0157
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3653  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3207  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2184
   Biowin6 (MITI Non-Linear Model):   0.0191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2678
 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):  1.43 Pa (0.0107 mm Hg)
  Log Koa (Koawin est  ): 6.313
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E-006 
       Octanol/air (Koa) model:  5.05E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.59E-005 
       Mackay model           :  0.000168 
       Octanol/air (Koa) model:  4.04E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.7743 E-12 cm3/molecule-sec
      Half-Life =     0.837 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.048 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.050050 E-17 cm3/molecule-sec
      Half-Life =    22.897 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  129.6
      Log Koc:  2.113 

 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 = 1.186 (BCF = 15.35)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        255  hours   (10.63 days)
    Half-Life from Model Lake :       2904  hours   (121 days)

 Removal In Wastewater Treatment:
    Total removal:               3.14  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  percent
    Total to Air:                0.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.816           19.4         1000       
   Water     23.6            900          1000       
   Soil      75.4            1.8e+003     1000       
   Sediment  0.177           8.1e+003     0          
     Persistence Time: 924 hr

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