InChI=1/C14H16N2O2S2/c17-13-12(9-11-5-4-8-18-11)20-14(19)16(13)10-15-6-2-1-3-7-15/h4-5,8-9H,1-3,6-7,10H2/b12-9+

Inherent Properties, Identifiers and References

ChemSpider ID:	4488383
Empirical Formula:	C₁₄H₁₆N₂O₂S₂
Molecular Weight:	308.419
Nominal Mass:	308 Da
Average Mass:	308.419 Da
Monoisotopic Mass:	308.065318 Da

Systematic Name:

(5E)-5-(furan-2-ylmethylidene)-3-(piperidin-1-ylmethyl)-2-thioxo-1,3-thiazolidin-4-one

SMILES:

S=C1S/C(C(=O)N1CN2CCCCC2)=C/c3occc3 Copy

InChI:

InChI=1/C14H16N2O2S2/c17-13-12(9-11-5-4-8-18-11)20-14(19)16(13)10-15-6-2-1-3-7-15/h4-5,8-9H,1-3,6-7,10H2/b12-9+ Copy

InChIKey:

BKNUGQLMVSONJJ-FMIVXFBMBM

Std. InChI:

InChI=1S/C14H16N2O2S2/c17-13-12(9-11-5-4-8-18-11)20-14(19)16(13)10-15-6-2-1-3-7-15/h4-5,8-9H,1-3,6-7,10H2/b12-9+ Copy

Std. InChIKey:

BKNUGQLMVSONJJ-FMIVXFBMSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	2.91	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.23	ACD/LogD (pH 7.4):	2.89
ACD/BCF (pH 5.5):	20.27	ACD/BCF (pH 7.4):	90.99
ACD/KOC (pH 5.5):	193.27	ACD/KOC (pH 7.4):	867.43
#H bond acceptors:	4	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	94.08 Å²
Index of Refraction:	1.686	Molar Refractivity:	84.14 cm³
Molar Volume:	221.1 cm³	Polarizability:	33.35 10^-24cm³
Surface Tension:	70.7 dyne/cm	Density:	1.39 g/cm³
Flash Point:	212.2 °C	Enthalpy of Vaporization:	68.21 kJ/mol
Boiling Point:	427.2 °C at 760 mmHg	Vapour Pressure:	1.67E-07 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.55E-010  (Modified Grain method)
    Subcooled liquid VP: 4.84E-008 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):  82.2
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2065e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Thiazolidinones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.31E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.740E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -7.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6056
   Biowin2 (Non-Linear Model)     :   0.2886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2086  (months      )
   Biowin4 (Primary Survey Model) :   3.3202  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0153
   Biowin6 (MITI Non-Linear Model):   0.0130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7405
 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):  6.45E-006 Pa (4.84E-008 mm Hg)
  Log Koa (Koawin est  ): 10.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.465 
       Octanol/air (Koa) model:  0.00254 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  0.169 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.4119 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2470
      Log Koc:  3.393 

 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 = 1.216 (BCF = 16.44)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  7.31E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.407E+006  hours   (5.861E+004 days)
    Half-Life from Model Lake : 1.534E+007  hours   (6.394E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       0.0273          1.11         1000       
   Water     19              1.44e+003    1000       
   Soil      80.8            2.88e+003    1000       
   Sediment  0.16            1.3e+004     0          
     Persistence Time: 1.54e+003 hr

SimBioSys LASSO