ChemSpider 2D Image | 9-(2,4-Dimethoxyphenyl)-8-phenyl-1,9-dihydrotetrazolo[1',5':1,2]pyrimido[4,5-d]pyridazin-5(6H)-one | C20H17N7O3

9-(2,4-Dimethoxyphenyl)-8-phenyl-1,9-dihydrotetrazolo[1',5':1,2]pyrimido[4,5-d]pyridazin-5(6H)-one

  • Molecular FormulaC20H17N7O3
  • Average mass403.394 Da
  • Monoisotopic mass403.139282 Da
  • ChemSpider ID12948735

More details:

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

9-(2,4-Dimethoxyphenyl)-8-phenyl-1,9-dihydrotetrazolo[1',5':1,2]pyrimido[4,5-d]pyridazin-5(6H)-on [German] [ACD/IUPAC Name]
9-(2,4-Dimethoxyphenyl)-8-phenyl-1,9-dihydrotetrazolo[1',5':1,2]pyrimido[4,5-d]pyridazin-5(6H)-one [ACD/IUPAC Name]
9-(2,4-Diméthoxyphényl)-8-phényl-1,9-dihydrotétrazolo[1',5':1,2]pyrimido[4,5-d]pyridazin-5(6H)-one [French] [ACD/IUPAC Name]
Tetrazolo[1',5':1,2]pyrimido[4,5-d]pyridazin-5-ol, 9-(2,4-dimethoxyphenyl)-4,9-dihydro-8-phenyl- [ACD/Index Name]
9-(2,4-dimethoxyphenyl)-8-phenyl-1,9-dihydrotetrazolo[1',5':1,2]pyrimido[4,5-d]pyridazin-5-ol
9-(2,4-dimethoxyphenyl)-8-phenyl-2,9-dihydro-1H-tetrazolo[4,5]pyrimido[1,4-c]pyridazin-5-one
9-(2,4-dimethoxyphenyl)-8-phenyl-4,9-dihydrotetraazolo[1',5':1,2]pyrimido[4,5-d]pyridazin-5-ol
939331-35-8 [RN]
AGN-PC-02MMFY
AKOS000612613
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 638.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.8±3.0 kJ/mol
    Flash Point: 340.2±34.3 °C
    Index of Refraction: 1.768
    Molar Refractivity: 107.5±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 2.76
    ACD/LogD (pH 5.5): 1.04
    ACD/BCF (pH 5.5): 1.43
    ACD/KOC (pH 5.5): 14.86
    ACD/LogD (pH 7.4): 0.84
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 9.46
    Polar Surface Area: 120 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 64.2±7.0 dyne/cm
    Molar Volume: 259.3±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-015  (Modified Grain method)
    Subcooled liquid VP: 6.16E-013 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):  1.521
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6435 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.734E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -19.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.879
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8295
   Biowin2 (Non-Linear Model)     :   0.9294
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1349  (months      )
   Biowin4 (Primary Survey Model) :   3.3562  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1342
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3237
 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-011 Pa (6.16E-013 mm Hg)
  Log Koa (Koawin est  ): 21.879
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.65E+004 
       Octanol/air (Koa) model:  1.86E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.7392 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.601E+005
      Log Koc:  5.415 

 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 = 1.259 (BCF = 18.16)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.05E+018  hours   (4.375E+016 days)
    Half-Life from Model Lake : 1.145E+019  hours   (4.772E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       1.79e-008       1.26         1000       
   Water     14.2            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  0.131           1.3e+004     0          
     Persistence Time: 2.4e+003 hr

    Click to predict properties on the Chemicalize site


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