ChemSpider 2D Image | O~1~,O~4~-Dimethyl 1,4-benzenedicarbothioate | C10H10O2S2

O1,O4-Dimethyl 1,4-benzenedicarbothioate

  • Molecular FormulaC10H10O2S2
  • Average mass226.315 Da
  • Monoisotopic mass226.012222 Da
  • ChemSpider ID290277

More details:

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

1,4-Benzènedicarbothioate de O1,O4-diméthyle [French] [ACD/IUPAC Name]
1,4-Benzenedicarbothioic acid, O1,O4-dimethyl ester [ACD/Index Name]
O1,O4-Dimethyl 1,4-benzenedicarbothioate [ACD/IUPAC Name]
O1,O4-Dimethyl-1,4-benzoldicarbothioat [German] [ACD/IUPAC Name]
1,4-BENZENEDICARBOTHIOICACID, 1,4-DIMETHYL ESTER
64148-57-8 [RN]
dimethyl dithioterephthalate
O1,O4-Dimethyl benzene-1,4-dicarbothioate

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

NSC304082 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 290.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.8±3.0 kJ/mol
Flash Point: 129.4±30.1 °C
Index of Refraction: 1.629
Molar Refractivity: 64.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 128.38
ACD/KOC (pH 5.5): 1124.24
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 128.38
ACD/KOC (pH 7.4): 1124.24
Polar Surface Area: 83 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 58.3±3.0 dyne/cm
Molar Volume: 181.0±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.98E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000295 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):  161.4
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  345.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.188E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -4.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6398
   Biowin2 (Non-Linear Model)     :   0.4490
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6991  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5212  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0726
   Biowin6 (MITI Non-Linear Model):   0.0296
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2952
 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):  0.0393 Pa (0.000295 mm Hg)
  Log Koa (Koawin est  ): 7.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.63E-005 
       Octanol/air (Koa) model:  7.96E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00275 
       Mackay model           :  0.00606 
       Octanol/air (Koa) model:  0.000637 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8127 E-12 cm3/molecule-sec
      Half-Life =     1.570 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.840 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00441 (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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.369 (BCF = 23.41)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.69E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2388  hours   (99.52 days)
    Half-Life from Model Lake : 2.618E+004  hours   (1091 days)

 Removal In Wastewater Treatment:
    Total removal:               3.79  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       0.843           37.7         1000       
   Water     19.5            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  0.229           8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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