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Search term: 1919-43-3 (Found by approved synonym)
ChemSpider 2D Image | 2,3-Dichloro-6-quinoxalinecarbonyl chloride | C9H3Cl3N2O

2,3-Dichloro-6-quinoxalinecarbonyl chloride

  • Molecular FormulaC9H3Cl3N2O
  • Average mass261.492 Da
  • Monoisotopic mass259.931091 Da
  • ChemSpider ID67287

More details:

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

17880-88-5 [RN]
1919-43-3 [RN]
2,3-Dichlor-6-chinoxalincarbonylchlorid [German] [ACD/IUPAC Name]
2,3-Dichloro-6-quinoxalinecarbonyl chloride [ACD/IUPAC Name]
2,3-Dichloroquinoxaline-6-Carbonyl Chloride
217-642-4 [EINECS]
6-Quinoxalinecarbonyl chloride, 2,3-dichloro- [ACD/Index Name]
Chlorure de 2,3-dichloro-6-quinoxalinecarbonyle [French] [ACD/IUPAC Name]
[1919-43-3] [RN]
2,3-DICHLORO QUINOXALINE-6-CARBONYL CHLORIDE
More...

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

BRN 0746912 [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: 349.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.4±3.0 kJ/mol
Flash Point: 165.3±26.5 °C
Index of Refraction: 1.676
Molar Refractivity: 60.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 124.54
ACD/KOC (pH 5.5): 1100.09
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 124.54
ACD/KOC (pH 7.4): 1100.09
Polar Surface Area: 43 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 64.9±3.0 dyne/cm
Molar Volume: 160.3±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.85E-006  (Modified Grain method)
    Subcooled liquid VP: 8.84E-005 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):  538.3
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  342.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.378E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -3.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.057
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2582
   Biowin2 (Non-Linear Model)     :   0.0087
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2081  (months      )
   Biowin4 (Primary Survey Model) :   3.1398  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0288
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2548
 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):  0.0118 Pa (8.84E-005 mm Hg)
  Log Koa (Koawin est  ): 5.057
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000255 
       Octanol/air (Koa) model:  2.8E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00911 
       Mackay model           :  0.02 
       Octanol/air (Koa) model:  2.24E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2546 E-12 cm3/molecule-sec
      Half-Life =    42.006 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  166.2
      Log Koc:  2.221 

 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 = 0.723 (BCF = 5.291)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      63.94  hours   (2.664 days)
    Half-Life from Model Lake :      833.1  hours   (34.71 days)

 Removal In Wastewater Treatment:
    Total removal:               2.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  percent
    Total to Air:                0.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.1             1.01e+003    1000       
   Water     33.1            1.44e+003    1000       
   Soil      62.7            2.88e+003    1000       
   Sediment  0.111           1.3e+004     0          
     Persistence Time: 927 hr

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