ChemSpider 2D Image | Diisopropyl (1,3-dithioxo-2-propanylidene)malonate | C12H16O4S2

Diisopropyl (1,3-dithioxo-2-propanylidene)malonate

  • Molecular FormulaC12H16O4S2
  • Average mass288.383 Da
  • Monoisotopic mass288.049011 Da
  • ChemSpider ID10440297

More details:

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

(1,3-Dithioxo-2-propanylidène)malonate de diisopropyle [French] [ACD/IUPAC Name]
Diisopropyl (1,3-dithioxo-2-propanylidene)malonate [ACD/IUPAC Name]
Diisopropyl-(1,3-dithioxo-2-propanyliden)malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-(1-thioformyl-2-thioxoethylidene)-, bis(1-methylethyl) ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 337.1±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.0±3.0 kJ/mol
Flash Point: 157.7±30.7 °C
Index of Refraction: 1.550
Molar Refractivity: 75.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 140.73
ACD/KOC (pH 5.5): 1200.68
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 140.73
ACD/KOC (pH 7.4): 1200.68
Polar Surface Area: 117 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 237.9±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -49.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0351  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  264.8
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  539.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.030E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -4.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9586
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8423  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8896  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3406
   Biowin6 (MITI Non-Linear Model):   0.2264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1981
 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):  4.52 Pa (0.0339 mm Hg)
  Log Koa (Koawin est  ): 6.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.64E-007 
       Octanol/air (Koa) model:  1.48E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.4E-005 
       Mackay model           :  5.31E-005 
       Octanol/air (Koa) model:  0.000119 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.6161 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.536 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 3.85E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.938E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.476  years  
  Kb Half-Life at pH 7:      74.759  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.863 (BCF = 7.296)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  4.34E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2293  hours   (95.53 days)
    Half-Life from Model Lake : 2.515E+004  hours   (1048 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.241           2.15         1000       
   Water     31.4            360          1000       
   Soil      68.2            720          1000       
   Sediment  0.115           3.24e+003    0          
     Persistence Time: 421 hr

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