ChemSpider 2D Image | 9-(4-Hydroxyphenyl)-8-(4-methylphenyl)-1,9-dihydrotetrazolo[1',5':1,2]pyrimido[4,5-d]pyridazin-5(6H)-one | C19H15N7O2

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

  • Molecular FormulaC19H15N7O2
  • Average mass373.368 Da
  • Monoisotopic mass373.128723 Da
  • ChemSpider ID12948779

More details:

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

9-(4-Hydroxyphenyl)-8-(4-methylphenyl)-1,9-dihydrotetrazolo[1',5':1,2]pyrimido[4,5-d]pyridazin-5(6H)-on [German] [ACD/IUPAC Name]
9-(4-Hydroxyphenyl)-8-(4-methylphenyl)-1,9-dihydrotetrazolo[1',5':1,2]pyrimido[4,5-d]pyridazin-5(6H)-one [ACD/IUPAC Name]
9-(4-Hydroxyphényl)-8-(4-méthylphényl)-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, 4,9-dihydro-9-(4-hydroxyphenyl)-8-(4-methylphenyl)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 653.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.7±3.0 kJ/mol
Flash Point: 348.8±34.3 °C
Index of Refraction: 1.839
Molar Refractivity: 101.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.32
ACD/LogD (pH 7.4): 0.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.87
Polar Surface Area: 122 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 74.1±7.0 dyne/cm
Molar Volume: 228.5±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-016  (Modified Grain method)
    Subcooled liquid VP: 5.84E-014 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):  10.67
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.842 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.743E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -20.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.273
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6223
   Biowin2 (Non-Linear Model)     :   0.1411
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2770  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2115  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3304
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3824
 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):  7.79E-012 Pa (5.84E-014 mm Hg)
  Log Koa (Koawin est  ): 23.273
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.85E+005 
       Octanol/air (Koa) model:  4.6E+010 
   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 =  79.0096 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.625 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    :  1.319E+006
      Log Koc:  6.120 

 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 = 1.186 (BCF = 15.35)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.074E+019  hours   (1.281E+018 days)
    Half-Life from Model Lake : 3.354E+020  hours   (1.397E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       9.09e-009       3.25         1000       
   Water     16.5            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  0.124           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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