ChemSpider 2D Image | Methyl 4-methoxybenzenecarbodithioate | C9H10OS2

Methyl 4-methoxybenzenecarbodithioate

  • Molecular FormulaC9H10OS2
  • Average mass198.305 Da
  • Monoisotopic mass198.017303 Da
  • ChemSpider ID713565

More details:

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

4-Méthoxybenzènecarbodithioate de méthyle [French] [ACD/IUPAC Name]
4-Methoxy-benzenecarbodithioic acid methyl ester
Benzenecarbodithioic acid, 4-methoxy-, methyl ester [ACD/Index Name]
Methyl 4-methoxybenzenecarbodithioate [ACD/IUPAC Name]
Methyl-4-methoxybenzolcarbodithioat [German] [ACD/IUPAC Name]
5874-09-9 [RN]
(4-methoxyphenyl)methylthiomethane-1-thione
4-Methoxybenzenecarbodithioic acid methyl ester
4-METHOXY-BENZENECARBODITHIOIC METHYL ESTER
4-METHOXY-BENZENECARBODITHIOICACIDMETHYLESTER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AB-131/42300886 [DBID]
ZINC00330222 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 298.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.7±3.0 kJ/mol
    Flash Point: 134.3±27.9 °C
    Index of Refraction: 1.615
    Molar Refractivity: 58.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.00
    ACD/LogD (pH 5.5): 2.96
    ACD/BCF (pH 5.5): 104.28
    ACD/KOC (pH 5.5): 968.79
    ACD/LogD (pH 7.4): 2.96
    ACD/BCF (pH 7.4): 104.28
    ACD/KOC (pH 7.4): 968.79
    Polar Surface Area: 67 Å2
    Polarizability: 23.1±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 166.8±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000601  (Modified Grain method)
    Subcooled liquid VP: 0.00188 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):  316.5
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  379.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.955E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -4.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7851
   Biowin2 (Non-Linear Model)     :   0.9199
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7028  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6388  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3511
   Biowin6 (MITI Non-Linear Model):   0.2047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4732
 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):  0.251 Pa (0.00188 mm Hg)
  Log Koa (Koawin est  ): 6.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E-005 
       Octanol/air (Koa) model:  8.28E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000432 
       Mackay model           :  0.000957 
       Octanol/air (Koa) model:  6.62E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.3880 E-12 cm3/molecule-sec
      Half-Life =     0.364 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.367 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000694 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.24
      Log Koc:  1.951 

 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 = 1.238 (BCF = 17.29)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        345  hours   (14.37 days)
    Half-Life from Model Lake :       3881  hours   (161.7 days)

 Removal In Wastewater Treatment:
    Total removal:               3.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.412           8.74         1000       
   Water     23              900          1000       
   Soil      76.4            1.8e+003     1000       
   Sediment  0.195           8.1e+003     0          
     Persistence Time: 936 hr

    Click to predict properties on the Chemicalize site


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