ChemSpider 2D Image | 1-Benzyl-2,2,4,7-tetramethyl-1,2-dihydroquinoline | C20H23N

1-Benzyl-2,2,4,7-tetramethyl-1,2-dihydroquinoline

  • Molecular FormulaC20H23N
  • Average mass277.403 Da
  • Monoisotopic mass277.183044 Da
  • ChemSpider ID1013773

More details:

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

1-Benzyl-2,2,4,7-tetramethyl-1,2-dihydrochinolin [German] [ACD/IUPAC Name]
1-Benzyl-2,2,4,7-tétraméthyl-1,2-dihydroquinoléine [French] [ACD/IUPAC Name]
1-Benzyl-2,2,4,7-tetramethyl-1,2-dihydroquinoline [ACD/IUPAC Name]
1-Benzyl-2,2,4,7-tetramethyl-1,2-dihydro-quinoline
Quinoline, 1,2-dihydro-2,2,4,7-tetramethyl-1-(phenylmethyl)- [ACD/Index Name]
126769-67-3 [RN]
1-benzyl-2,2,4,7-tetramethylquinoline

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

AG-690/12002218 [DBID]
BAS 00757601 [DBID]
EU-0041878 [DBID]
ZINC00969537 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 415.9±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: 182.7±25.6 °C
    Index of Refraction: 1.574
    Molar Refractivity: 89.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.05
    ACD/LogD (pH 5.5): 5.46
    ACD/BCF (pH 5.5): 8223.32
    ACD/KOC (pH 5.5): 21830.52
    ACD/LogD (pH 7.4): 5.48
    ACD/BCF (pH 7.4): 8553.12
    ACD/KOC (pH 7.4): 22706.05
    Polar Surface Area: 3 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 37.3±3.0 dyne/cm
    Molar Volume: 271.6±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) =  5.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-006  (Modified Grain method)
    Subcooled liquid VP: 3.44E-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):  0.1828
       log Kow used: 5.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.09814 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.63E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.792E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.81  (KowWin est)
  Log Kaw used:  -3.638  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4090
   Biowin2 (Non-Linear Model)     :   0.0758
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0664  (months      )
   Biowin4 (Primary Survey Model) :   2.9424  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0714
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8096
 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):  0.00459 Pa (3.44E-005 mm Hg)
  Log Koa (Koawin est  ): 9.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000654 
       Octanol/air (Koa) model:  0.000689 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0231 
       Mackay model           :  0.0497 
       Octanol/air (Koa) model:  0.0522 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 296.1927 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.000 Min
   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): 0.0364 (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 = 3.770 (BCF = 5887)
       log Kow used: 5.81 (estimated)

 Volatilization from Water:
    Henry LC:  5.63E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      174.9  hours   (7.288 days)
    Half-Life from Model Lake :       2048  hours   (85.32 days)

 Removal In Wastewater Treatment:
    Total removal:              91.15  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.38  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       0.00859         0.606        1000       
   Water     3.75            1.44e+003    1000       
   Soil      40.6            2.88e+003    1000       
   Sediment  55.6            1.3e+004     0          
     Persistence Time: 3.41e+003 hr

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