ChemSpider 2D Image | 2-quinolinol, 6-chloro-4-(cyclohexylthio)-3-propyl- | C18H22ClNOS

2-quinolinol, 6-chloro-4-(cyclohexylthio)-3-propyl-

  • Molecular FormulaC18H22ClNOS
  • Average mass335.891 Da
  • Monoisotopic mass335.111053 Da
  • ChemSpider ID395442

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2(1H)-Quinolinone, 6-chloro-4-(cyclohexylthio)-3-propyl- [ACD/Index Name]
2-quinolinol, 6-chloro-4-(cyclohexylthio)-3-propyl-
6-Chlor-4-(cyclohexylsulfanyl)-3-propyl-2(1H)-chinolinon [German] [ACD/IUPAC Name]
6-Chloro-4-(cyclohexylsulfanyl)-3-propyl-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
6-Chloro-4-(cyclohexylsulfanyl)-3-propyl-2(1H)-quinolinone [ACD/IUPAC Name]
6-CHLORO-4-(CYCLOHEXYLSULFANYL)-3-PROPYLQUINOLIN-2(1H)-ONE
6-chloro-4-(cyclohexylsulfanyl)-3-propylquinolin-2-ol
6-chloro-4-(cyclohexylsulfanyl)-3-propyl-1,2-dihydroquinolin-2-one
6-chloro-4-(cyclohexylsulfanyl)-3-propyl-1H-quinolin-2-one
6-chloro-4-(cyclohexylthio)-3-propylquinolin-2(1H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS165557 [DBID]
AIDS-165557 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 518.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.1±3.0 kJ/mol
Flash Point: 267.3±30.1 °C
Index of Refraction: 1.610
Molar Refractivity: 94.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.51
ACD/LogD (pH 5.5): 5.48
ACD/BCF (pH 5.5): 8662.64
ACD/KOC (pH 5.5): 22916.81
ACD/LogD (pH 7.4): 5.48
ACD/BCF (pH 7.4): 8628.19
ACD/KOC (pH 7.4): 22825.65
Polar Surface Area: 54 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 50.5±5.0 dyne/cm
Molar Volume: 271.9±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.85E-010  (Modified Grain method)
    Subcooled liquid VP: 5.75E-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):  0.1073
       log Kow used: 5.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0503 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.821E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.67  (KowWin est)
  Log Kaw used:  -7.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.990
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6864
   Biowin2 (Non-Linear Model)     :   0.2844
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2295  (months      )
   Biowin4 (Primary Survey Model) :   3.4679  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0695
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5552
 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):  7.67E-006 Pa (5.75E-008 mm Hg)
  Log Koa (Koawin est  ): 12.990
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.391 
       Octanol/air (Koa) model:  2.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.934 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.5893 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.130 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.380830 E-17 cm3/molecule-sec
      Half-Life =     0.213 Days (at 7E11 mol/cm3)
      Half-Life =      5.111 Hrs
   Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.422E+005
      Log Koc:  5.153 

 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 = 3.669 (BCF = 4671)
       log Kow used: 5.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.171E+005  hours   (3.821E+004 days)
    Half-Life from Model Lake : 1.001E+007  hours   (4.169E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              90.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.33  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       0.0165          1.57         1000       
   Water     4.15            1.44e+003    1000       
   Soil      47.2            2.88e+003    1000       
   Sediment  48.7            1.3e+004     0          
     Persistence Time: 3.5e+003 hr

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