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ChemSpider 2D Image | VD1720000 | C8H4Cl2N2

VD1720000

  • Molecular FormulaC8H4Cl2N2
  • Average mass199.037 Da
  • Monoisotopic mass197.975159 Da
  • ChemSpider ID15796

More details:






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

2,3-Dichlorchinoxalin [German] [ACD/IUPAC Name]
2,3-Dichloroquinoxaline [ACD/IUPAC Name]
2,3-Dichloroquinoxaline [French] [ACD/IUPAC Name]
218-667-3 [EINECS]
2213-63-0 [RN]
MFCD00006720 [MDL number]
Quinoxaline, 2,3-dichloro- [ACD/Index Name]
VD1720000
"QUINOXALINE, 2,3-DICHLORO-"
[2213-63-0]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

144525_ALDRICH [DBID]
AF-615/01046032 [DBID]
AIDS103918 [DBID]
AIDS-103918 [DBID]
BRN 0126076 [DBID]
CCRIS 4693 [DBID]
CCRIS 4789 [DBID]
NCGC00091353-01 [DBID]
NSC 33437 [DBID]
NSC33437 [DBID]
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 269.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.7±3.0 kJ/mol
Flash Point: 142.9±11.5 °C
Index of Refraction: 1.671
Molar Refractivity: 50.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 78.68
ACD/KOC (pH 5.5): 791.93
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 78.68
ACD/KOC (pH 7.4): 791.93
Polar Surface Area: 26 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 59.0±3.0 dyne/cm
Molar Volume: 133.9±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.68E-005  (Modified Grain method)
    MP  (exp database):  152-154 deg C
    Subcooled liquid VP: 0.00191 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):  390.7
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80.662 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.23E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.489E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -1.594  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2879
   Biowin2 (Non-Linear Model)     :   0.0209
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3461  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2299  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1652
   Biowin6 (MITI Non-Linear Model):   0.0400
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3502
 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):  0.255 Pa (0.00191 mm Hg)
  Log Koa (Koawin est  ): 4.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E-005 
       Octanol/air (Koa) model:  2.48E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000425 
       Mackay model           :  0.000942 
       Octanol/air (Koa) model:  1.98E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4108 E-12 cm3/molecule-sec
      Half-Life =    26.038 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000683 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  533.3
      Log Koc:  2.727 

 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 = 1.152 (BCF = 14.19)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  0.000623 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.765  hours
    Half-Life from Model Lake :      148.5  hours   (6.186 days)

 Removal In Wastewater Treatment:
    Total removal:              23.42  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     2.35  percent
    Total to Air:               20.98  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       15.8            625          1000       
   Water     24.8            900          1000       
   Soil      59.2            1.8e+003     1000       
   Sediment  0.173           8.1e+003     0          
     Persistence Time: 412 hr




                    

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