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Search term: MF = 'C_{22}H_{20}N_{4}'
ChemSpider 2D Image | 3-(11,11-Dimethyl-10,11-dihydrobenzo[f][1,2,4]triazolo[3,4-a]isoquinolin-1-yl)aniline | C22H20N4

3-(11,11-Dimethyl-10,11-dihydrobenzo[f][1,2,4]triazolo[3,4-a]isoquinolin-1-yl)aniline

  • Molecular FormulaC22H20N4
  • Average mass340.421 Da
  • Monoisotopic mass340.168793 Da
  • ChemSpider ID812120

More details:

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

3-(11,11-Dimethyl-10,11-dihydrobenzo[f][1,2,4]triazolo[3,4-a]isochinolin-1-yl)anilin [German] [ACD/IUPAC Name]
3-(11,11-Diméthyl-10,11-dihydrobenzo[f][1,2,4]triazolo[3,4-a]isoquinoléin-1-yl)aniline [French] [ACD/IUPAC Name]
3-(11,11-Dimethyl-10,11-dihydrobenzo[f][1,2,4]triazolo[3,4-a]isoquinolin-1-yl)aniline [ACD/IUPAC Name]
Benzenamine, 3-(10,11-dihydro-11,11-dimethylbenzo[f][1,2,4]triazolo[3,4-a]isoquinolin-1-yl)- [ACD/Index Name]
3-{16,16-dimethyl-12,13,15-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1,3,5,7,9,11,13-heptaen-14-yl}aniline
331964-89-7 [RN]

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

BAS 00700788 [DBID]
ZINC00524273 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 617.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.5±3.0 kJ/mol
    Flash Point: 327.0±34.3 °C
    Index of Refraction: 1.709
    Molar Refractivity: 103.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.56
    ACD/LogD (pH 5.5): 4.67
    ACD/BCF (pH 5.5): 2069.45
    ACD/KOC (pH 5.5): 8197.30
    ACD/LogD (pH 7.4): 4.67
    ACD/BCF (pH 7.4): 2092.99
    ACD/KOC (pH 7.4): 8290.55
    Polar Surface Area: 57 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 51.9±7.0 dyne/cm
    Molar Volume: 264.7±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-011  (Modified Grain method)
    Subcooled liquid VP: 2.76E-009 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):  0.03744
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25505 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.69E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.010E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -9.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.513
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2225
   Biowin2 (Non-Linear Model)     :   0.0076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0249  (months      )
   Biowin4 (Primary Survey Model) :   3.0262  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3634
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0112
 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):  3.68E-007 Pa (2.76E-009 mm Hg)
  Log Koa (Koawin est  ): 14.513
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.15 
       Octanol/air (Koa) model:  80 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.4594 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.557 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.281E+006
      Log Koc:  6.516 

 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 = 3.057 (BCF = 1139)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  5.69E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.899E+008  hours   (7.911E+006 days)
    Half-Life from Model Lake : 2.071E+009  hours   (8.63E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       0.00769         1.11         1000       
   Water     7.56            1.44e+003    1000       
   Soil      74.7            2.88e+003    1000       
   Sediment  17.7            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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