ChemSpider 2D Image | Thiophanate-methyl | C12H14N4O4S2

Thiophanate-methyl

  • Molecular FormulaC12H14N4O4S2
  • Average mass342.394 Da
  • Monoisotopic mass342.045654 Da
  • ChemSpider ID2297683

More details:






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

(1,2-Phénylènedicarbamothioyl)biscarbamate de diméthyle [French] [ACD/IUPAC Name]
1, 2-Bis(methoxycarbonylthioureido)benzene [ACD/IUPAC Name]
1OVMYUS&MR BMYUS&MVO1 [WLN]
23564-05-8 [RN]
245-740-7 [EINECS]
Carbamic acid, (1,2-phenylenebis(iminocarbonothioyl))bis-, dimethyl ester
Carbamic acid, N,N'-[1,2-phenylenebis(iminocarbonothioyl)]bis-, dimethyl ester [ACD/Index Name]
Dimethyl (1,2-phenylenebis(iminocarbonothioyl))bis(carbamate)
Dimethyl (1,2-phenylenedicarbamothioyl)biscarbamate [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

45688_RIEDEL [DBID]
AI3-27905 [DBID]
BRN 0937942 [DBID]
C14432 [DBID]
Caswell No. 375A [DBID]
CCRIS 6101 [DBID]
DivK1c_006844 [DBID]
EPA Pesticide Chemical Code 102001 [DBID]
F 6385 [DBID]
Fungo 50 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.709
Molar Refractivity: 89.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 2.53
ACD/KOC (pH 5.5): 54.63
ACD/LogD (pH 7.4): -1.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 165 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 79.1±3.0 dyne/cm
Molar Volume: 228.9±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) =  1.10
    Log Kow (Exper. database match) =  1.40
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.91E-009  (Modified Grain method)
    MP  (exp database):  172 dec deg C
    VP  (exp database):  7.13E-08 mm Hg at 25 deg C
    Subcooled liquid VP: 2.03E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  438.9
       log Kow used: 1.40 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012721 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.017E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (exp database)
  Log Kaw used:  -10.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1639
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2407  (months      )
   Biowin4 (Primary Survey Model) :   4.1519  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1065
   Biowin6 (MITI Non-Linear Model):   0.0143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8405
 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):  0.000271 Pa (2.03E-006 mm Hg)
  Log Koa (Koawin est  ): 12.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0111 
       Octanol/air (Koa) model:  0.513 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.286 
       Mackay model           :  0.47 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.5932 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.676 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.378 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.32
      Log Koc:  1.156 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.857E-006  L/mol-sec
  Kb Half-Life at pH 8:    2228.240  years  
  Kb Half-Life at pH 7: 2.228E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.378 (BCF = 2.388)
       log Kow used: 1.40 (expkow database)

 Volatilization from Water:
    Henry LC:  2.94E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.685E+009  hours   (1.535E+008 days)
    Half-Life from Model Lake :  4.02E+010  hours   (1.675E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       9.38e-006       3.35         1000       
   Water     36.7            1.44e+003    1000       
   Soil      63.2            2.88e+003    1000       
   Sediment  0.0895          1.3e+004     0          
     Persistence Time: 1.44e+003 hr




                    

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