ChemSpider 2D Image | 4-Chloro-2-methyl-6-(3-methylbutoxy)-3-propylquinoline | C18H24ClNO

4-Chloro-2-methyl-6-(3-methylbutoxy)-3-propylquinoline

  • Molecular FormulaC18H24ClNO
  • Average mass305.842 Da
  • Monoisotopic mass305.154633 Da
  • ChemSpider ID691540

More details:

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

332150-04-6 [RN]
4-Chlor-2-methyl-6-(3-methylbutoxy)-3-propylchinolin [German] [ACD/IUPAC Name]
4-Chloro-2-méthyl-6-(3-méthylbutoxy)-3-propylquinoléine [French] [ACD/IUPAC Name]
4-Chloro-2-methyl-6-(3-methylbutoxy)-3-propylquinoline [ACD/IUPAC Name]
4-Chloro-2-methyl-6-(3-methyl-butoxy)-3-propyl-quinoline
Quinoline, 4-chloro-2-methyl-6-(3-methylbutoxy)-3-propyl- [ACD/Index Name]

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

BAS 00733330 [DBID]
ZINC00291368 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 401.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.7±3.0 kJ/mol
Flash Point: 196.7±27.3 °C
Index of Refraction: 1.554
Molar Refractivity: 91.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.79
ACD/LogD (pH 5.5): 6.15
ACD/BCF (pH 5.5): 27001.71
ACD/KOC (pH 5.5): 49963.60
ACD/LogD (pH 7.4): 6.20
ACD/BCF (pH 7.4): 30422.06
ACD/KOC (pH 7.4): 56292.57
Polar Surface Area: 22 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 284.7±3.0 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) =  6.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.28E-007  (Modified Grain method)
    Subcooled liquid VP: 1.37E-005 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):  0.01649
       log Kow used: 6.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14502 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-007  atm-m3/mole
   Group Method:   1.58E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.021E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.84  (KowWin est)
  Log Kaw used:  -5.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6608
   Biowin2 (Non-Linear Model)     :   0.5132
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1089  (months      )
   Biowin4 (Primary Survey Model) :   3.1812  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1129
   Biowin6 (MITI Non-Linear Model):   0.0320
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4946
 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):  0.00183 Pa (1.37E-005 mm Hg)
  Log Koa (Koawin est  ): 11.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00164 
       Octanol/air (Koa) model:  0.207 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.056 
       Mackay model           :  0.116 
       Octanol/air (Koa) model:  0.943 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.8907 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.919 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0861 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.043E+005
      Log Koc:  5.310 

 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 = 4.563 (BCF = 3.66e+004)
       log Kow used: 6.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      66.59  hours   (2.775 days)
    Half-Life from Model Lake :      873.1  hours   (36.38 days)

 Removal In Wastewater Treatment:
    Total removal:              93.76  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.98  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       0.0386          3.84         1000       
   Water     1.65            1.44e+003    1000       
   Soil      31.1            2.88e+003    1000       
   Sediment  67.2            1.3e+004     0          
     Persistence Time: 4.5e+003 hr

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