ChemSpider 2D Image | Methyl 2-isothiocyanato-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate | C10H9NO2S2

Methyl 2-isothiocyanato-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

  • Molecular FormulaC10H9NO2S2
  • Average mass239.314 Da
  • Monoisotopic mass239.007462 Da
  • ChemSpider ID3702302

More details:






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

2-Isothiocyanato-5,6-dihydro-4H-cyclopenta[b]thiophène-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
4H-Cyclopenta[b]thiophene-3-carboxylic acid, 5,6-dihydro-2-isothiocyanato-, methyl ester [ACD/Index Name]
Methyl 2-isothiocyanato-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate [ACD/IUPAC Name]
Methyl-2-isothiocyanato-5,6-dihydro-4H-cyclopenta[b]thiophen-3-carboxylat [German] [ACD/IUPAC Name]
[588676-82-8]
2-Isothiocyanato-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid methyl ester
4H-Cyclopenta[b]thiophene-3-carboxylic acid, 5,6-dihydro-2-isothiocyanato-, methyl ester (9CI)
4h-cyclopenta[b]thiophene-3-carboxylic acid,5,6-dihydro-2-isothiocyanato-,methyl ester
588676-82-8 [RN]
methyl 2-isothiocyanato-4,5,6-trihydrocyclopenta[2,1-b]thiophene-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03943804 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 426.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 211.8±28.7 °C
Index of Refraction: 1.687
Molar Refractivity: 63.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1349.68
ACD/KOC (pH 5.5): 6056.46
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1349.68
ACD/KOC (pH 7.4): 6056.46
Polar Surface Area: 99 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 50.5±7.0 dyne/cm
Molar Volume: 167.4±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000142 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):  4.218
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.44 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 :   1.95E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.045E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -4.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9171
   Biowin2 (Non-Linear Model)     :   0.9922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6608  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5944  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2527
   Biowin6 (MITI Non-Linear Model):   0.1268
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5648
 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):  0.0189 Pa (0.000142 mm Hg)
  Log Koa (Koawin est  ): 8.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000158 
       Octanol/air (Koa) model:  8.87E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00569 
       Mackay model           :  0.0125 
       Octanol/air (Koa) model:  0.00705 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.4273 E-12 cm3/molecule-sec
      Half-Life =     1.269 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.230 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0091 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  120.9
      Log Koc:  2.082 

 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 = 2.733 (BCF = 540.9)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      466.1  hours   (19.42 days)
    Half-Life from Model Lake :       5214  hours   (217.2 days)

 Removal In Wastewater Treatment:
    Total removal:              53.94  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.38  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.796           30.5         1000       
   Water     15              900          1000       
   Soil      73.9            1.8e+003     1000       
   Sediment  10.3            8.1e+003     0          
     Persistence Time: 1.22e+003 hr




                    

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