ChemSpider 2D Image | O51BP2CBJ2 | C11H11N3O

O51BP2CBJ2

  • Molecular FormulaC11H11N3O
  • Average mass201.225 Da
  • Monoisotopic mass201.090210 Da
  • ChemSpider ID4944195
  • Double-bond stereo - Double-bond stereo


More details:






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

3(2H)-Pyridazinone, 4,5-dihydro-6-[(E)-2-(4-pyridinyl)ethenyl]- [ACD/Index Name]
6-[(E)-2-(4-Pyridinyl)vinyl]-4,5-dihydro-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
6-[(E)-2-(4-Pyridinyl)vinyl]-4,5-dihydro-3(2H)-pyridazinone [ACD/IUPAC Name]
6-[(E)-2-(4-Pyridinyl)vinyl]-4,5-dihydro-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
87164-90-7 [RN]
O51BP2CBJ2
(E)-4,5-Dihydro-6-(2-(4-pyridinyl)ethenyl)-3(2H)-pyridazinone
(E)-4,5-DIHYDRO-6-(2-(PYRIDIN-4-YL)VINYL)-3(2H)-PYRIDAZINONE
3(2H)-Pyridazinone, 4,5-dihydro-6-(2-(4-pyridinyl)ethenyl)-, (E)-
388565-46-6 [RN]

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

ICI 153110 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.627
Molar Refractivity: 58.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.47
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.16
ACD/KOC (pH 5.5): 36.62
ACD/LogD (pH 7.4): 0.49
ACD/BCF (pH 7.4): 1.40
ACD/KOC (pH 7.4): 44.20
Polar Surface Area: 54 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 49.2±7.0 dyne/cm
Molar Volume: 164.1±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-008  (Modified Grain method)
    Subcooled liquid VP: 1.49E-006 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):  2234
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1107e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.302E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -10.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4972
   Biowin2 (Non-Linear Model)     :   0.1844
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5403  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5387  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1647
   Biowin6 (MITI Non-Linear Model):   0.0611
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7084
 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):  0.000199 Pa (1.49E-006 mm Hg)
  Log Koa (Koawin est  ): 11.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0151 
       Octanol/air (Koa) model:  0.144 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.353 
       Mackay model           :  0.547 
       Octanol/air (Koa) model:  0.92 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.5899 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  75.1899 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.899 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.707 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.45 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5210
      Log Koc:  3.717 

 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 = 0.459 (BCF = 2.878)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.152E+008  hours   (2.563E+007 days)
    Half-Life from Model Lake : 6.711E+009  hours   (2.796E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       2.66e-005       3.32         1000       
   Water     32.7            900          1000       
   Soil      67.2            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.19e+003 hr




                    

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