ChemSpider 2D Image | Isopropenyl 7-chloro-2,2-dimethyl-3-thioxo-3,4-dihydro-1(2H)-quinoxalinecarboxylate | C14H15ClN2O2S

Isopropenyl 7-chloro-2,2-dimethyl-3-thioxo-3,4-dihydro-1(2H)-quinoxalinecarboxylate

  • Molecular FormulaC14H15ClN2O2S
  • Average mass310.799 Da
  • Monoisotopic mass310.054260 Da
  • ChemSpider ID2272058

More details:

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

1(2H)-Quinoxalinecarboxylic acid, 7-chloro-3,4-dihydro-2,2-dimethyl-3-thioxo-, 1-methylethenyl ester [ACD/Index Name]
7-Chloro-2,2-diméthyl-3-thioxo-3,4-dihydro-1(2H)-quinoxalinecarboxylate d'isopropényle [French] [ACD/IUPAC Name]
Isopropenyl 7-chloro-2,2-dimethyl-3-thioxo-3,4-dihydro-1(2H)-quinoxalinecarboxylate [ACD/IUPAC Name]
Isopropenyl-7-chlor-2,2-dimethyl-3-thioxo-3,4-dihydro-1(2H)-chinoxalincarboxylat [German] [ACD/IUPAC Name]
146739-86-8 [RN]
1-Methylethenyl 7-chloro-3,4-dihydro-2,2-dimethyl-3-thioxo-1(2H)-Quinoxalinecarboxylate
1-METHYLVINYL 7-CHLORO-3,4-DIHYDRO-2,2-DIMETHYL-3-THIOXO-1(2H)-QUINOXALINECARBOXYLATE
6-Chloro-3,3-dimethyl-4-(isopropenyloxycarbonyl)-3,4-dihydroquinoxalin-2(1H)-thione
S2720

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

AIDS005657 [DBID]
AIDS-005657 [DBID]
S 2720 [DBID]
S-2720 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 408.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 200.6±31.5 °C
Index of Refraction: 1.633
Molar Refractivity: 82.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 400.27
ACD/KOC (pH 5.5): 2537.27
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 399.76
ACD/KOC (pH 7.4): 2534.02
Polar Surface Area: 74 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 58.0±5.0 dyne/cm
Molar Volume: 231.3±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.17E-008  (Modified Grain method)
    Subcooled liquid VP: 1.67E-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):  115.1
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  109.87 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.482E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -7.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.016
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5940
   Biowin2 (Non-Linear Model)     :   0.2176
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0261  (months      )
   Biowin4 (Primary Survey Model) :   3.5443  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0285
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6870
 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):  0.000223 Pa (1.67E-006 mm Hg)
  Log Koa (Koawin est  ): 10.016
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0135 
       Octanol/air (Koa) model:  0.00255 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.327 
       Mackay model           :  0.519 
       Octanol/air (Koa) model:  0.169 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.0093 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.733 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.428330 E-17 cm3/molecule-sec
      Half-Life =     0.802 Days (at 7E11 mol/cm3)
      Half-Life =     19.256 Hrs
   Fraction sorbed to airborne particulates (phi): 0.423 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  655.3
      Log Koc:  2.816 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.124E-033  L/mol-sec
  Kb Half-Life at pH 8: 7.031E+030  years  
  Kb Half-Life at pH 7: 1.#IOE+000  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.071 (BCF = 11.79)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.7E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.196E+006  hours   (9.151E+004 days)
    Half-Life from Model Lake : 2.396E+007  hours   (9.982E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       0.00439         1.36         1000       
   Water     18              1.44e+003    1000       
   Soil      81.9            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 2.06e+003 hr

Click to predict properties on the Chemicalize site


Advertisement