InChI=1/C23H22ClN3OS/c1-3-15-9-10-20(29-15)21-16(12-25)23(26)27(17-5-4-6-19(28)22(17)21)18-11-14(24)8-7-13(18)2/h7-11,21H,3-6,26H2,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	3727654
Empirical Formula:	C₂₃H₂₂ClN₃OS
Molecular Weight:	423.9583
Nominal Mass:	423 Da
Average Mass:	423.9583 Da
Monoisotopic Mass:	423.11721 Da

Systematic Name:

2-amino-1-(5-chloro-2-methylphenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

SMILES:

Clc1cc(c(cc1)C)N3\C2=C(\C(=O)CCC2)C(C(/C#N)=C3/N)c4sc(cc4)CC Copy

InChI:

InChI=1/C23H22ClN3OS/c1-3-15-9-10-20(29-15)21-16(12-25)23(26)27(17-5-4-6-19(28)22(17)21)18-11-14(24)8-7-13(18)2/h7-11,21H,3-6,26H2,1-2H3 Copy

InChIKey:

DQQSBHWLXRORQR-UHFFFAOYAN

Std. InChI:

InChI=1S/C23H22ClN3OS/c1-3-15-9-10-20(29-15)21-16(12-25)23(26)27(17-5-4-6-19(28)22(17)21)18-11-14(24)8-7-13(18)2/h7-11,21H,3-6,26H2,1-2H3 Copy

Std. InChIKey:

DQQSBHWLXRORQR-UHFFFAOYSA-N

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Predicted Properties

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

ACD/LogP:	4.25	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.24	ACD/LogD (pH 7.4):	4.25
ACD/BCF (pH 5.5):	978.66	ACD/BCF (pH 7.4):	992.84
ACD/KOC (pH 5.5):	4791.78	ACD/KOC (pH 7.4):	4861.19
#H bond acceptors:	4	#H bond donors:	2
#Freely Rotating Bonds:	4	Polar Surface Area:	75.58 Å²
Index of Refraction:	1.673	Molar Refractivity:	116.98 cm³
Molar Volume:	311.9 cm³	Polarizability:	46.37 10^-24cm³
Surface Tension:	65.3 dyne/cm	Density:	1.35 g/cm³
Flash Point:	349.4 °C	Enthalpy of Vaporization:	96.36 kJ/mol
Boiling Point:	654.2 °C at 760 mmHg	Vapour Pressure:	5.43E-17 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.66E-013  (Modified Grain method)
    Subcooled liquid VP: 2.42E-010 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):  0.3926
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4144 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ketones
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.63E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.230E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -10.567  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7897
   Biowin2 (Non-Linear Model)     :   0.4458
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4959  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5330  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3284
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3473
 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):  3.23E-008 Pa (2.42E-010 mm Hg)
  Log Koa (Koawin est  ): 15.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  93 
       Octanol/air (Koa) model:  1.61E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.6080 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.946 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.450625 E-17 cm3/molecule-sec
      Half-Life =     0.154 Days (at 7E11 mol/cm3)
      Half-Life =      3.691 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.402E+004
      Log Koc:  4.924 

 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 = 3.345 (BCF = 2212)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  6.63E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.818E+009  hours   (7.576E+007 days)
    Half-Life from Model Lake : 1.984E+010  hours   (8.265E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              84.19  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.47  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       0.00336         1.25         1000       
   Water     2.87            4.32e+003    1000       
   Soil      73.3            8.64e+003    1000       
   Sediment  23.9            3.89e+004    0          
     Persistence Time: 8.33e+003 hr

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