ChemSpider 2D Image | 2-tert-Butyl-1-(4-methylphenyl)-4-phenyl-1,2,5,6-tetrahydrobenzo[h]quinoline | C30H31N

2-tert-Butyl-1-(4-methylphenyl)-4-phenyl-1,2,5,6-tetrahydrobenzo[h]quinoline

  • Molecular FormulaC30H31N
  • Average mass405.574 Da
  • Monoisotopic mass405.245636 Da
  • ChemSpider ID3046052

More details:

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

1-(4-Methylphenyl)-2-(2-methyl-2-propanyl)-4-phenyl-1,2,5,6-tetrahydrobenzo[h]chinolin [German] [ACD/IUPAC Name]
1-(4-Méthylphényl)-2-(2-méthyl-2-propanyl)-4-phényl-1,2,5,6-tétrahydrobenzo[h]quinoléine [French] [ACD/IUPAC Name]
1-(4-Methylphenyl)-2-(2-methyl-2-propanyl)-4-phenyl-1,2,5,6-tetrahydrobenzo[h]quinoline [ACD/IUPAC Name]
2-tert-Butyl-1-(4-methylphenyl)-4-phenyl-1,2,5,6-tetrahydrobenzo[h]quinoline
Benzo[h]quinoline, 2-(1,1-dimethylethyl)-1,2,5,6-tetrahydro-1-(4-methylphenyl)-4-phenyl- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 583.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.2±3.0 kJ/mol
Flash Point: 260.4±27.0 °C
Index of Refraction: 1.646
Molar Refractivity: 130.6±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 8.42
ACD/LogD (pH 5.5): 8.01
ACD/BCF (pH 5.5): 725767.31
ACD/KOC (pH 5.5): 545415.81
ACD/LogD (pH 7.4): 8.01
ACD/BCF (pH 7.4): 725772.88
ACD/KOC (pH 7.4): 545420.00
Polar Surface Area: 3 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 49.4±5.0 dyne/cm
Molar Volume: 360.0±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) =  9.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-010  (Modified Grain method)
    Subcooled liquid VP: 1.99E-008 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):  1.802e-005
       log Kow used: 9.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5905e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.17E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.568E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.60  (KowWin est)
  Log Kaw used:  -4.675  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4027
   Biowin2 (Non-Linear Model)     :   0.0231
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7083  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6890  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3795
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4818
 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):  2.65E-006 Pa (1.99E-008 mm Hg)
  Log Koa (Koawin est  ): 14.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13 
       Octanol/air (Koa) model:  46.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.7363 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.589 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  4928.040039 E-17 cm3/molecule-sec
      Half-Life =     0.000 Days (at 7E11 mol/cm3)
      Half-Life =      0.335 Min
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.446E+007
      Log Koc:  7.537 

 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 = 1.253 (BCF = 17.89)
       log Kow used: 9.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.17E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2283  hours   (95.11 days)
    Half-Life from Model Lake : 2.507E+004  hours   (1045 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       2.52e-005       0.00555      1000       
   Water     0.752           4.32e+003    1000       
   Soil      39.1            8.64e+003    1000       
   Sediment  60.1            3.89e+004    0          
     Persistence Time: 1.06e+004 hr

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