ChemSpider 2D Image | 1-Benzyl-2,2,4,6,7-pentamethyl-1,2-dihydroquinoline | C21H25N

1-Benzyl-2,2,4,6,7-pentamethyl-1,2-dihydroquinoline

  • Molecular FormulaC21H25N
  • Average mass291.430 Da
  • Monoisotopic mass291.198700 Da
  • ChemSpider ID1453963

More details:

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

1-Benzyl-2,2,4,6,7-pentamethyl-1,2-dihydrochinolin [German] [ACD/IUPAC Name]
1-Benzyl-2,2,4,6,7-pentaméthyl-1,2-dihydroquinoléine [French] [ACD/IUPAC Name]
1-Benzyl-2,2,4,6,7-pentamethyl-1,2-dihydroquinoline [ACD/IUPAC Name]
1-Benzyl-2,2,4,6,7-pentamethyl-1,2-dihydro-quinoline
Quinoline, 1,2-dihydro-2,2,4,6,7-pentamethyl-1-(phenylmethyl)- [ACD/Index Name]
1-benzyl-2,2,4,6,7-pentamethylquinoline
300389-46-2 [RN]

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

BAS 00501780 [DBID]
ZINC02255618 [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: 436.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.3±3.0 kJ/mol
    Flash Point: 192.8±25.6 °C
    Index of Refraction: 1.570
    Molar Refractivity: 94.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.51
    ACD/LogD (pH 5.5): 5.85
    ACD/BCF (pH 5.5): 15902.91
    ACD/KOC (pH 5.5): 34029.69
    ACD/LogD (pH 7.4): 5.91
    ACD/BCF (pH 7.4): 18238.64
    ACD/KOC (pH 7.4): 39027.79
    Polar Surface Area: 3 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 36.9±3.0 dyne/cm
    Molar Volume: 287.9±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) =  6.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-006  (Modified Grain method)
    Subcooled liquid VP: 1.81E-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):  0.05175
       log Kow used: 6.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030754 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.21E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.596E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.35  (KowWin est)
  Log Kaw used:  -3.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4570
   Biowin2 (Non-Linear Model)     :   0.1069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9605  (months      )
   Biowin4 (Primary Survey Model) :   2.8537  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0799
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0859
 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):  0.00241 Pa (1.81E-005 mm Hg)
  Log Koa (Koawin est  ): 9.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00124 
       Octanol/air (Koa) model:  0.00216 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.043 
       Mackay model           :  0.0905 
       Octanol/air (Koa) model:  0.147 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 296.3288 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.988 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): 0.0667 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.313E+005
      Log Koc:  5.118 

 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 = 4.191 (BCF = 1.554e+004)
       log Kow used: 6.35 (estimated)

 Volatilization from Water:
    Henry LC:  6.21E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      162.7  hours   (6.779 days)
    Half-Life from Model Lake :       1918  hours   (79.92 days)

 Removal In Wastewater Treatment:
    Total removal:              93.19  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.41  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       0.00698         0.606        1000       
   Water     2.18            1.44e+003    1000       
   Soil      33.3            2.88e+003    1000       
   Sediment  64.5            1.3e+004     0          
     Persistence Time: 4.16e+003 hr

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