ChemSpider 2D Image | 1,2,2,4-Tetramethyl-1,2-dihydrobenzo[f]isoquinoline | C17H19N

1,2,2,4-Tetramethyl-1,2-dihydrobenzo[f]isoquinoline

  • Molecular FormulaC17H19N
  • Average mass237.339 Da
  • Monoisotopic mass237.151749 Da
  • ChemSpider ID2384078

More details:

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

1,2,2,4-Tetramethyl-1,2-dihydrobenzo[f]isochinolin [German] [ACD/IUPAC Name]
1,2,2,4-Tétraméthyl-1,2-dihydrobenzo[f]isoquinoléine [French] [ACD/IUPAC Name]
1,2,2,4-Tetramethyl-1,2-dihydrobenzo[f]isoquinoline [ACD/IUPAC Name]
1,2,2,4-Tetramethyl-1,2-dihydro-benzo[f]isoquinoline
Benz[f]isoquinoline, 1,2-dihydro-1,2,2,4-tetramethyl- [ACD/Index Name]
1,2,2,4-tetramethyl-1H-benzo[f]isoquinoline
487018-20-2 [RN]

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

A2502/0106453 [DBID]
AG-690/13706515 [DBID]
BAS 01365975 [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: 337.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.8±3.0 kJ/mol
    Flash Point: 150.2±26.8 °C
    Index of Refraction: 1.584
    Molar Refractivity: 76.1±0.5 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 4.01
    ACD/BCF (pH 5.5): 448.10
    ACD/KOC (pH 5.5): 1739.92
    ACD/LogD (pH 7.4): 4.69
    ACD/BCF (pH 7.4): 2133.29
    ACD/KOC (pH 7.4): 8283.30
    Polar Surface Area: 12 Å2
    Polarizability: 30.2±0.5 10-24cm3
    Surface Tension: 34.5±7.0 dyne/cm
    Molar Volume: 227.3±7.0 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) =  6.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00012 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):  0.03169
       log Kow used: 6.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010163 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.78E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.301E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.96  (KowWin est)
  Log Kaw used:  -2.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.587
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5053
   Biowin2 (Non-Linear Model)     :   0.1813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3877  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2833  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1148
   Biowin6 (MITI Non-Linear Model):   0.0538
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4704
 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):  0.016 Pa (0.00012 mm Hg)
  Log Koa (Koawin est  ): 9.587
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000188 
       Octanol/air (Koa) model:  0.000948 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00673 
       Mackay model           :  0.0148 
       Octanol/air (Koa) model:  0.0705 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.3893 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.057 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.897E+004
      Log Koc:  4.839 

 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 = 4.658 (BCF = 4.55e+004)
       log Kow used: 6.96 (estimated)

 Volatilization from Water:
    Henry LC:  5.78E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      17.18  hours
    Half-Life from Model Lake :      316.6  hours   (13.19 days)

 Removal In Wastewater Treatment:
    Total removal:              93.83  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.04  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       0.0634          4.11         1000       
   Water     2.17            900          1000       
   Soil      29.1            1.8e+003     1000       
   Sediment  68.6            8.1e+003     0          
     Persistence Time: 2.98e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement