ChemSpider 2D Image | 6-chloro-4-(cyclohexyloxy)-3-propylquinolin-2-ol | C18H22ClNO2

6-chloro-4-(cyclohexyloxy)-3-propylquinolin-2-ol

  • Molecular FormulaC18H22ClNO2
  • Average mass319.826 Da
  • Monoisotopic mass319.133911 Da
  • ChemSpider ID395439

More details:

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

2(1H)-Quinolinone, 6-chloro-4-(cyclohexyloxy)-3-propyl- [ACD/Index Name]
2-quinolinol, 6-chloro-4-(cyclohexyloxy)-3-propyl-
6-Chlor-4-(cyclohexyloxy)-3-propyl-2(1H)-chinolinon [German] [ACD/IUPAC Name]
6-Chloro-4-(cyclohexyloxy)-3-propyl-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
6-Chloro-4-(cyclohexyloxy)-3-propyl-2(1H)-quinolinone [ACD/IUPAC Name]
6-CHLORO-4-(CYCLOHEXYLOXY)-3-PROPYLQUINOLIN-2(1H)-ONE
6-chloro-4-(cyclohexyloxy)-3-propylquinolin-2-ol
345912-87-0 [RN]
6-chloro-4-(cyclohexyloxy)-3-propyl-1,2-dihydroquinolin-2-one
6-chloro-4-(cyclohexyloxy)-3-propyl-1H-quinolin-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS165545 [DBID]
AIDS-165545 [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: 510.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 262.4±30.1 °C
Index of Refraction: 1.581
Molar Refractivity: 88.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.98
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2539.80
ACD/KOC (pH 5.5): 9522.37
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2530.40
ACD/KOC (pH 7.4): 9487.13
Polar Surface Area: 38 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 47.3±5.0 dyne/cm
Molar Volume: 264.1±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-009  (Modified Grain method)
    Subcooled liquid VP: 1.96E-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):  1.301
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.231 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.866E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -6.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3467
   Biowin2 (Non-Linear Model)     :   0.0159
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2563  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4814  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1187
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8125
 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):  2.61E-005 Pa (1.96E-007 mm Hg)
  Log Koa (Koawin est  ): 11.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  0.0655 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.806 
       Mackay model           :  0.902 
       Octanol/air (Koa) model:  0.84 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.4412 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.066 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.440830 E-17 cm3/molecule-sec
      Half-Life =     0.043 Days (at 7E11 mol/cm3)
      Half-Life =      1.040 Hrs
   Fraction sorbed to airborne particulates (phi): 0.854 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7736
      Log Koc:  3.889 

 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 = 2.779 (BCF = 601)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.444E+005  hours   (1.435E+004 days)
    Half-Life from Model Lake : 3.758E+006  hours   (1.566E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       0.0226          0.699        1000       
   Water     14.2            900          1000       
   Soil      74.7            1.8e+003     1000       
   Sediment  11.1            8.1e+003     0          
     Persistence Time: 1.29e+003 hr

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