ChemSpider 2D Image | 1-(4-Chlorobenzyl)-2,2,4-trimethyl-1,2-dihydroquinoline | C19H20ClN

1-(4-Chlorobenzyl)-2,2,4-trimethyl-1,2-dihydroquinoline

  • Molecular FormulaC19H20ClN
  • Average mass297.822 Da
  • Monoisotopic mass297.128418 Da
  • ChemSpider ID1454596

More details:

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

1-(4-Chlorbenzyl)-2,2,4-trimethyl-1,2-dihydrochinolin [German] [ACD/IUPAC Name]
1-(4-Chlorobenzyl)-2,2,4-triméthyl-1,2-dihydroquinoléine [French] [ACD/IUPAC Name]
1-(4-Chlorobenzyl)-2,2,4-trimethyl-1,2-dihydroquinoline [ACD/IUPAC Name]
Quinoline, 1-[(4-chlorophenyl)methyl]-1,2-dihydro-2,2,4-trimethyl- [ACD/Index Name]
1-[(4-chlorophenyl)methyl]-2,2,4-trimethyl-1,2-dihydroquinoline
1-[(4-chlorophenyl)methyl]-2,2,4-trimethylquinoline
120109-44-6 [RN]

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

ZINC02257026 [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: 415.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.9±3.0 kJ/mol
    Flash Point: 205.3±28.7 °C
    Index of Refraction: 1.586
    Molar Refractivity: 89.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.18
    ACD/LogD (pH 5.5): 5.59
    ACD/BCF (pH 5.5): 10418.74
    ACD/KOC (pH 5.5): 25831.88
    ACD/LogD (pH 7.4): 5.61
    ACD/BCF (pH 7.4): 10877.27
    ACD/KOC (pH 7.4): 26968.76
    Polar Surface Area: 3 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 39.6±3.0 dyne/cm
    Molar Volume: 267.3±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) =  5.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-006  (Modified Grain method)
    Subcooled liquid VP: 2.32E-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):  0.1151
       log Kow used: 5.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.071805 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.482E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.90  (KowWin est)
  Log Kaw used:  -3.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0341
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8675  (months      )
   Biowin4 (Primary Survey Model) :   2.8113  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1675
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0583
 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):  0.00309 Pa (2.32E-005 mm Hg)
  Log Koa (Koawin est  ): 9.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00097 
       Octanol/air (Koa) model:  0.00126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0338 
       Mackay model           :  0.072 
       Octanol/air (Koa) model:  0.0917 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.5122 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.545 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0529 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.941E+004
      Log Koc:  4.900 

 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 = 3.845 (BCF = 6995)
       log Kow used: 5.90 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      269.1  hours   (11.21 days)
    Half-Life from Model Lake :       3080  hours   (128.3 days)

 Removal In Wastewater Treatment:
    Total removal:              91.68  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.91  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00949         0.707        1000       
   Water     3.38            1.44e+003    1000       
   Soil      38.8            2.88e+003    1000       
   Sediment  57.8            1.3e+004     0          
     Persistence Time: 3.57e+003 hr

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