InChI=1/C17H23Cl2NOS/c1-2-3-4-5-6-7-16(21)20-10-11-22-17(20)14-9-8-13(18)12-15(14)19/h8-9,12,17H,2-7,10-11H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	3335008
Empirical Formula:	C₁₇H₂₃Cl₂NOS
Molecular Weight:	360.3416
Nominal Mass:	359 Da
Average Mass:	360.3416 Da
Monoisotopic Mass:	359.08774 Da

Systematic Name:

2-(2,4-dichlorophenyl)-3-octanoyl-1,3-thiazolidine

SMILES:

O=C(N1C(SCC1)c2c(Cl)cc(Cl)cc2)CCCCCCC Copy

InChI:

InChI=1/C17H23Cl2NOS/c1-2-3-4-5-6-7-16(21)20-10-11-22-17(20)14-9-8-13(18)12-15(14)19/h8-9,12,17H,2-7,10-11H2,1H3 Copy

InChIKey:

IUKMBEAOIVMPQX-UHFFFAOYAR

Std. InChI:

InChI=1S/C17H23Cl2NOS/c1-2-3-4-5-6-7-16(21)20-10-11-22-17(20)14-9-8-13(18)12-15(14)19/h8-9,12,17H,2-7,10-11H2,1H3 Copy

Std. InChIKey:

IUKMBEAOIVMPQX-UHFFFAOYSA-N

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Predicted Properties

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

ACD/LogP:	6.23	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	6.23	ACD/LogD (pH 7.4):	6.23
ACD/BCF (pH 5.5):	32221.15	ACD/BCF (pH 7.4):	32221.15
ACD/KOC (pH 5.5):	58682.86	ACD/KOC (pH 7.4):	58682.86
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	7	Polar Surface Area:	45.61 Å²
Index of Refraction:	1.563	Molar Refractivity:	96.8 cm³
Molar Volume:	297.6 cm³	Polarizability:	38.37 10^-24cm³
Surface Tension:	45 dyne/cm	Density:	1.21 g/cm³
Flash Point:	249.5 °C	Enthalpy of Vaporization:	75.51 kJ/mol
Boiling Point:	488.9 °C at 760 mmHg	Vapour Pressure:	1.05E-09 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-008  (Modified Grain method)
    Subcooled liquid VP: 7.63E-007 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):  0.1421
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12352 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.073E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -5.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5297
   Biowin2 (Non-Linear Model)     :   0.1674
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2338  (months      )
   Biowin4 (Primary Survey Model) :   3.4717  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1303
   Biowin6 (MITI Non-Linear Model):   0.0233
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2709
 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):  0.000102 Pa (7.63E-007 mm Hg)
  Log Koa (Koawin est  ): 11.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0295 
       Octanol/air (Koa) model:  0.0478 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.516 
       Mackay model           :  0.702 
       Octanol/air (Koa) model:  0.793 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.2142 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.662 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.609 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.645E+005
      Log Koc:  5.216 

 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 = 3.427 (BCF = 2670)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.859E+004  hours   (1608 days)
    Half-Life from Model Lake : 4.212E+005  hours   (1.755E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.51  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       0.0417          3.32         1000       
   Water     5.92            1.44e+003    1000       
   Soil      55.5            2.88e+003    1000       
   Sediment  38.5            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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