ChemSpider 2D Image | 7,10-Dimethoxy-5,5-dimethyl-3-phenyl-5,6-dihydro[1,2,4]triazolo[3,4-a]isoquinoline | C20H21N3O2

7,10-Dimethoxy-5,5-dimethyl-3-phenyl-5,6-dihydro[1,2,4]triazolo[3,4-a]isoquinoline

  • Molecular FormulaC20H21N3O2
  • Average mass335.400 Da
  • Monoisotopic mass335.163391 Da
  • ChemSpider ID606719

More details:

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

1,2,4-Triazolo[3,4-a]isoquinoline, 5,6-dihydro-7,10-dimethoxy-5,5-dimethyl-3-phenyl- [ACD/Index Name]
7,10-Dimethoxy-5,5-dimethyl-3-phenyl-5,6-dihydro[1,2,4]triazolo[3,4-a]isochinolin [German] [ACD/IUPAC Name]
7,10-Diméthoxy-5,5-diméthyl-3-phényl-5,6-dihydro[1,2,4]triazolo[3,4-a]isoquinoléine [French] [ACD/IUPAC Name]
7,10-Dimethoxy-5,5-dimethyl-3-phenyl-5,6-dihydro[1,2,4]triazolo[3,4-a]isoquinoline [ACD/IUPAC Name]
1,4-dimethoxy-6,6-dimethyl-8-phenyl-5,6,7-trihydro-1,2,4-triazolo[3,4-a]isoquinoline
312502-25-3 [RN]
7,10-Dimethoxy-5,5-dimethyl-3-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-a]isoquinoline
7,10-dimethoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline

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

A1905/0080025 [DBID]
AG-205/37193003 [DBID]
ZINC00071544 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 550.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.1±3.0 kJ/mol
    Flash Point: 286.8±32.9 °C
    Index of Refraction: 1.623
    Molar Refractivity: 97.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.25
    ACD/LogD (pH 5.5): 4.37
    ACD/BCF (pH 5.5): 1229.91
    ACD/KOC (pH 5.5): 5666.25
    ACD/LogD (pH 7.4): 4.37
    ACD/BCF (pH 7.4): 1230.25
    ACD/KOC (pH 7.4): 5667.81
    Polar Surface Area: 49 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 42.7±7.0 dyne/cm
    Molar Volume: 275.5±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-009  (Modified Grain method)
    Subcooled liquid VP: 1.31E-007 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):  0.04857
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.26683 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.77E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.699E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -7.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8505
   Biowin2 (Non-Linear Model)     :   0.9676
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0768  (months      )
   Biowin4 (Primary Survey Model) :   3.3010  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1759
   Biowin6 (MITI Non-Linear Model):   0.0349
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0320
 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):  1.75E-005 Pa (1.31E-007 mm Hg)
  Log Koa (Koawin est  ): 12.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.172 
       Octanol/air (Koa) model:  0.627 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.861 
       Mackay model           :  0.932 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.9994 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.790 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.897 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.647E+005
      Log Koc:  5.752 

 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 = 2.982 (BCF = 958.9)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  5.77E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.858E+006  hours   (7.743E+004 days)
    Half-Life from Model Lake : 2.027E+007  hours   (8.447E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       0.019           5.58         1000       
   Water     7.46            1.44e+003    1000       
   Soil      78.5            2.88e+003    1000       
   Sediment  14              1.3e+004     0          
     Persistence Time: 2.98e+003 hr

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