InChI=1/C22H28ClFN2O2S/c1-3-12-25(21(27)5-4-11-23)16-22(28)26(15-20-17(2)10-13-29-20)14-18-6-8-19(24)9-7-18/h6-10,13H,3-5,11-12,14-16H2,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	3303918
Empirical Formula:	C₂₂H₂₈ClFN₂O₂S
Molecular Weight:	438.9863
Nominal Mass:	438 Da
Average Mass:	438.9863 Da
Monoisotopic Mass:	438.154404 Da

Systematic Name:

4-chloro-N-(2-{(4-fluorobenzyl)[(3-methylthiophen-2-yl)methyl]amino}-2-oxoethyl)-N-propylbutanamide

SMILES:

ClCCCC(=O)N(CCC)CC(=O)N(Cc1ccc(F)cc1)Cc2sccc2C Copy

InChI:

InChI=1/C22H28ClFN2O2S/c1-3-12-25(21(27)5-4-11-23)16-22(28)26(15-20-17(2)10-13-29-20)14-18-6-8-19(24)9-7-18/h6-10,13H,3-5,11-12,14-16H2,1-2H3 Copy

InChIKey:

CQHCOWKTCWHXPC-UHFFFAOYAC

Std. InChI:

InChI=1S/C22H28ClFN2O2S/c1-3-12-25(21(27)5-4-11-23)16-22(28)26(15-20-17(2)10-13-29-20)14-18-6-8-19(24)9-7-18/h6-10,13H,3-5,11-12,14-16H2,1-2H3 Copy

Std. InChIKey:

CQHCOWKTCWHXPC-UHFFFAOYSA-N

Patents

Articles

Predicted Properties

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

ACD/LogP:	4.37	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.37	ACD/LogD (pH 7.4):	4.37
ACD/BCF (pH 5.5):	1229.02	ACD/BCF (pH 7.4):	1229.02
ACD/KOC (pH 5.5):	5663.77	ACD/KOC (pH 7.4):	5663.77
#H bond acceptors:	4	#H bond donors:	0
#Freely Rotating Bonds:	11	Polar Surface Area:	68.86 Å²
Index of Refraction:	1.563	Molar Refractivity:	117.53 cm³
Molar Volume:	361.6 cm³	Polarizability:	46.59 10^-24cm³
Surface Tension:	46 dyne/cm	Density:	1.213 g/cm³
Flash Point:	314.3 °C	Enthalpy of Vaporization:	88.82 kJ/mol
Boiling Point:	596.1 °C at 760 mmHg	Vapour Pressure:	3.55E-14 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.2E-012  (Modified Grain method)
    Subcooled liquid VP: 1.05E-009 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):  0.07722
       log Kow used: 5.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.63496 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.23E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.890E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (KowWin est)
  Log Kaw used:  -9.594  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.694
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0921
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4657  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4696  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0459
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1970
 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):  1.4E-007 Pa (1.05E-009 mm Hg)
  Log Koa (Koawin est  ): 14.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.4 
       Octanol/air (Koa) model:  121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.5887 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.554 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.238E+005
      Log Koc:  5.916 

 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 = 3.227 (BCF = 1685)
       log Kow used: 5.10 (estimated)

 Volatilization from Water:
    Henry LC:  6.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.969E+008  hours   (8.204E+006 days)
    Half-Life from Model Lake : 2.148E+009  hours   (8.95E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              80.63  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.94  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       0.0074          3.11         1000       
   Water     3.15            4.32e+003    1000       
   Soil      77.8            8.64e+003    1000       
   Sediment  19              3.89e+004    0          
     Persistence Time: 8.1e+003 hr

SimBioSys LASSO