ChemSpider 2D Image | 6,7-Dichloro-2-isopropyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]quinoxaline | C14H12Cl2N4OS2

6,7-Dichloro-2-isopropyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]quinoxaline

  • Molecular FormulaC14H12Cl2N4OS2
  • Average mass387.307 Da
  • Monoisotopic mass385.982971 Da
  • ChemSpider ID8083901

More details:

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

6,7-Dichlor-2-isopropyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]chinoxalin [German] [ACD/IUPAC Name]
6,7-dichloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]-3-(propan-2-yl)quinoxaline
6,7-Dichloro-2-isopropyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]quinoxaline [ACD/IUPAC Name]
6,7-Dichloro-2-isopropyl-3-[(5-méthyl-1,3,4-thiadiazol-2-yl)sulfinyl]quinoxaline [French] [ACD/IUPAC Name]
Quinoxaline, 6,7-dichloro-2-(1-methylethyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]- [ACD/Index Name]
6,7-dichloro-2-isopropyl-3-(5-methyl-1,3,4-thiadiazol-2-ylsulfinyl)quinoxaline
CHEMBL248912

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

Density: 1.6±0.1 g/cm3
Boiling Point: 582.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 306.2±32.9 °C
Index of Refraction: 1.714
Molar Refractivity: 95.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 349.04
ACD/KOC (pH 5.5): 2300.36
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 349.04
ACD/KOC (pH 7.4): 2300.36
Polar Surface Area: 116 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 91.4±5.0 dyne/cm
Molar Volume: 243.0±5.0 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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-011  (Modified Grain method)
    Subcooled liquid VP: 1.82E-009 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):  134.2
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.084 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.873E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -13.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3077
   Biowin2 (Non-Linear Model)     :   0.0046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7804  (months      )
   Biowin4 (Primary Survey Model) :   2.8212  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3788
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7716
 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):  2.43E-007 Pa (1.82E-009 mm Hg)
  Log Koa (Koawin est  ): 14.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.4 
       Octanol/air (Koa) model:  207 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.2590 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.029 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3711
      Log Koc:  3.569 

 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 = 0.595 (BCF = 3.939)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.289E+011  hours   (3.454E+010 days)
    Half-Life from Model Lake : 9.043E+012  hours   (3.768E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       8.85e-006       4.06         1000       
   Water     30.5            1.44e+003    1000       
   Soil      69.4            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.62e+003 hr

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