ChemSpider 2D Image | 8-(3-Nitrophenyl)-6-(4-pyridinylmethyl)pyrido[2,3-d]pyridazin-5(6H)-one | C19H13N5O3

8-(3-Nitrophenyl)-6-(4-pyridinylmethyl)pyrido[2,3-d]pyridazin-5(6H)-one

  • Molecular FormulaC19H13N5O3
  • Average mass359.338 Da
  • Monoisotopic mass359.101837 Da
  • ChemSpider ID7984322

More details:

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

8-(3-Nitrophenyl)-6-(4-pyridinylmethyl)pyrido[2,3-d]pyridazin-5(6H)-on [German] [ACD/IUPAC Name]
8-(3-Nitrophenyl)-6-(4-pyridinylmethyl)pyrido[2,3-d]pyridazin-5(6H)-one [ACD/IUPAC Name]
8-(3-Nitrophényl)-6-(4-pyridinylméthyl)pyrido[2,3-d]pyridazin-5(6H)-one [French] [ACD/IUPAC Name]
8-(3-nitrophenyl)-6-(pyridin-4-ylmethyl)pyrido[2,3-d]pyridazin-5(6H)-one
Pyrido[2,3-d]pyridazin-5(6H)-one, 8-(3-nitrophenyl)-6-(4-pyridinylmethyl)- [ACD/Index Name]
150347-75-4 [RN]
8-(3-Nitro-phenyl)-6-pyridin-4-ylmethyl-6H-pyrido[2,3-d]pyridazin-5-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL315815/
PYRIDO[2,3-D]PYRIDAZIN-5(6H)-ONE,8-(3-NITROPHENYL)-6-(4-PYRIDINYLMETHYL)-
RS 14203

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

Density: 1.4±0.1 g/cm3
Boiling Point: 614.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.2±3.0 kJ/mol
Flash Point: 325.4±34.3 °C
Index of Refraction: 1.721
Molar Refractivity: 99.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.75
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 10.89
ACD/KOC (pH 5.5): 178.42
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.10
ACD/KOC (pH 7.4): 231.10
Polar Surface Area: 104 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 64.3±7.0 dyne/cm
Molar Volume: 251.9±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.93E-012  (Modified Grain method)
    Subcooled liquid VP: 1.17E-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):  4166
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3153 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.730E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -17.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0377
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8071  (months      )
   Biowin4 (Primary Survey Model) :   3.1834  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5768
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8471
 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):  1.56E-007 Pa (1.17E-009 mm Hg)
  Log Koa (Koawin est  ): 18.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.2 
       Octanol/air (Koa) model:  4.53E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.8672 E-12 cm3/molecule-sec
      Half-Life =     0.513 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.151 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    :  4.461E+005
      Log Koc:  5.649 

 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 = 0.225 (BCF = 1.678)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.285E+015  hours   (2.202E+014 days)
    Half-Life from Model Lake : 5.766E+016  hours   (2.402E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       2.54e-009       12.3         1000       
   Water     40.4            1.44e+003    1000       
   Soil      59.5            2.88e+003    1000       
   Sediment  0.0911          1.3e+004     0          
     Persistence Time: 1.35e+003 hr

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