ChemSpider 2D Image | Methyl 2-isothiocyanato-3-thiophenecarboxylate | C7H5NO2S2

Methyl 2-isothiocyanato-3-thiophenecarboxylate

  • Molecular FormulaC7H5NO2S2
  • Average mass199.250 Da
  • Monoisotopic mass198.976166 Da
  • ChemSpider ID2040664

More details:

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

2-Isothiocyanato-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-isothiocyanato-, methyl ester [ACD/Index Name]
Methyl 2-isothiocyanato-3-thiophenecarboxylate [ACD/IUPAC Name]
methyl 2-isothiocyanatothiophene-3-carboxylate
Methyl-2-isothiocyanato-3-thiophencarboxylat [German] [ACD/IUPAC Name]
[126637-07-8] [RN]
126637-07-8 [RN]
2-isothiocyanato-4-methyl-3-thiophenecarboxylate
3-Thiophenecarboxylic acid, 2-isothiocyanato-, methyl ester (9CI)
3-Thiophenecarboxylicacid, 2-isothiocyanato-, methyl ester
More...

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

CCRIS 4693 [DBID]
ZINC00170347 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 332.5±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.5±3.0 kJ/mol
Flash Point: 154.9±23.7 °C
Index of Refraction: 1.630
Molar Refractivity: 52.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 251.68
ACD/KOC (pH 5.5): 1820.28
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 251.68
ACD/KOC (pH 7.4): 1820.28
Polar Surface Area: 99 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 46.5±7.0 dyne/cm
Molar Volume: 147.5±7.0 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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00041  (Modified Grain method)
    Subcooled liquid VP: 0.00157 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):  124.6
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  721.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Thiocyanates
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.626E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -3.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8269
   Biowin2 (Non-Linear Model)     :   0.9861
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8991  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7892  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4800
   Biowin6 (MITI Non-Linear Model):   0.3728
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7375
 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):  0.209 Pa (0.00157 mm Hg)
  Log Koa (Koawin est  ): 6.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E-005 
       Octanol/air (Koa) model:  2.15E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000517 
       Mackay model           :  0.00115 
       Octanol/air (Koa) model:  0.000172 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5763 E-12 cm3/molecule-sec
      Half-Life =     2.991 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    35.889 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000831 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.66
      Log Koc:  1.294 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.599 (BCF = 39.69)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      304.2  hours   (12.67 days)
    Half-Life from Model Lake :       3436  hours   (143.2 days)

 Removal In Wastewater Treatment:
    Total removal:               5.75  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.29            71.8         1000       
   Water     24.4            360          1000       
   Soil      71.9            720          1000       
   Sediment  0.401           3.24e+003    0          
     Persistence Time: 487 hr

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