ChemSpider 2D Image | 1-(5,6-Dimethoxy-1H-indazol-3-yl)-6,7-dimethoxyisoquinoline | C20H19N3O4

1-(5,6-Dimethoxy-1H-indazol-3-yl)-6,7-dimethoxyisoquinoline

  • Molecular FormulaC20H19N3O4
  • Average mass365.383 Da
  • Monoisotopic mass365.137543 Da
  • ChemSpider ID323022

More details:

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

1-(5,6-Dimethoxy-1H-indazol-3-yl)-6,7-dimethoxyisochinolin [German] [ACD/IUPAC Name]
1-(5,6-Diméthoxy-1H-indazol-3-yl)-6,7-diméthoxyisoquinoléine [French] [ACD/IUPAC Name]
1-(5,6-Dimethoxy-1H-indazol-3-yl)-6,7-dimethoxyisoquinoline [ACD/IUPAC Name]
Isoquinoline, 1-(5,6-dimethoxy-1H-indazol-3-yl)-6,7-dimethoxy- [ACD/Index Name]
1-(5,6-Dimethoxy-1H-indazol-3-yl)-6,7-dimethoxy-isoquinoline
3-(6,7-dimethoxyisoquinolyl)-5,6-dimethoxy-1H-indazole
39945-34-1 [RN]
MFCD06017831

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

A3892/0165495 [DBID]
AIDS133471 [DBID]
AIDS-133471 [DBID]
BAS 14051504 [DBID]
NCI60_009472 [DBID]
NSC629161 [DBID]
ZINC04387164 [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: 568.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.2±3.0 kJ/mol
    Flash Point: 198.6±19.0 °C
    Index of Refraction: 1.653
    Molar Refractivity: 103.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.41
    ACD/LogD (pH 5.5): 3.32
    ACD/BCF (pH 5.5): 196.89
    ACD/KOC (pH 5.5): 1525.49
    ACD/LogD (pH 7.4): 3.32
    ACD/BCF (pH 7.4): 197.51
    ACD/KOC (pH 7.4): 1530.35
    Polar Surface Area: 78 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 283.7±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-012  (Modified Grain method)
    Subcooled liquid VP: 6.16E-010 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):  3.21
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6311 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.33E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.044E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -14.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1012
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1592  (months      )
   Biowin4 (Primary Survey Model) :   3.6290  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4570
   Biowin6 (MITI Non-Linear Model):   0.1264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6573
 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):  8.21E-008 Pa (6.16E-010 mm Hg)
  Log Koa (Koawin est  ): 17.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.5 
       Octanol/air (Koa) model:  3.82E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.3184 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.441E+005
      Log Koc:  5.388 

 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 = 1.177 (BCF = 15.05)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.33E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.585E+013  hours   (1.077E+012 days)
    Half-Life from Model Lake :  2.82E+014  hours   (1.175E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       5.98e-007       1.26         1000       
   Water     15.4            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  0.118           1.3e+004     0          
     Persistence Time: 2.32e+003 hr

    Click to predict properties on the Chemicalize site


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