InChI=1/C12H7ClO3S2/c13-9-8-3-5-17-12(8)18-10(9)11(14)16-6-7-2-1-4-15-7/h1-5H,6H2

Inherent Properties, Identifiers and References

ChemSpider ID:	2021906
Empirical Formula:	C₁₂H₇ClO₃S₂
Molecular Weight:	298.7652
Nominal Mass:	298 Da
Average Mass:	298.7652 Da
Monoisotopic Mass:	297.952512 Da

Systematic Name:

furan-2-ylmethyl 3-chlorothieno[2,3-b]thiophene-2-carboxylate

SMILES:

Clc2c3ccsc3sc2C(=O)OCc1occc1 Copy

InChI:

InChI=1/C12H7ClO3S2/c13-9-8-3-5-17-12(8)18-10(9)11(14)16-6-7-2-1-4-15-7/h1-5H,6H2 Copy

InChIKey:

PTLYUHVRUNOHCI-UHFFFAOYAH

Std. InChI:

InChI=1S/C12H7ClO3S2/c13-9-8-3-5-17-12(8)18-10(9)11(14)16-6-7-2-1-4-15-7/h1-5H,6H2 Copy

Std. InChIKey:

PTLYUHVRUNOHCI-UHFFFAOYSA-N

Patents

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Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	6.41	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	6.41	ACD/LogD (pH 7.4):	6.41
ACD/BCF (pH 5.5):	43662.69	ACD/BCF (pH 7.4):	43662.69
ACD/KOC (pH 5.5):	72941.34	ACD/KOC (pH 7.4):	72941.34
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	95.92 Å²
Index of Refraction:	1.683	Molar Refractivity:	74.31 cm³
Molar Volume:	195.8 cm³	Polarizability:	29.46 10^-24cm³
Surface Tension:	59.6 dyne/cm	Density:	1.525 g/cm³
Flash Point:	216.6 °C	Enthalpy of Vaporization:	69.06 kJ/mol
Boiling Point:	434.5 °C at 760 mmHg	Vapour Pressure:	9.46E-08 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-007  (Modified Grain method)
    Subcooled liquid VP: 7.9E-006 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):  2.33
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9087 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.97E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.331E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -5.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5971
   Biowin2 (Non-Linear Model)     :   0.6964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4726  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4803  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1586
   Biowin6 (MITI Non-Linear Model):   0.0324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1212
 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):  0.00105 Pa (7.9E-006 mm Hg)
  Log Koa (Koawin est  ): 9.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00285 
       Octanol/air (Koa) model:  0.00236 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0933 
       Mackay model           :  0.186 
       Octanol/air (Koa) model:  0.159 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.7767 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.225 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9316
      Log Koc:  3.969 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.135E-001  L/mol-sec
  Kb Half-Life at pH 8:      11.243  days   
  Kb Half-Life at pH 7:     112.430  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.662 (BCF = 459.5)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  5.97E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.695E+004  hours   (706.4 days)
    Half-Life from Model Lake : 1.851E+005  hours   (7712 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       0.0798          2.45         1000       
   Water     14.8            900          1000       
   Soil      76.8            1.8e+003     1000       
   Sediment  8.26            8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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