ChemSpider 2D Image | MFCD00117361 | C11H12N2O

MFCD00117361

  • Molecular FormulaC11H12N2O
  • Average mass188.226 Da
  • Monoisotopic mass188.094955 Da
  • ChemSpider ID70700

More details:






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

224-962-8 [EINECS]
3(2H)-Pyridazinone, 4,5-dihydro-6-methyl-2-phenyl- [ACD/Index Name]
4,5-DIHYDRO-6-METHYL-2-PHENYL-3(2H)-PYRIDAZINONE
4578-58-9 [RN]
6-methyl-2-phenyl-2,3,4,5-tetrahydropyridazin-3-one
6-Methyl-2-phenyl-4,5-dihydro-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
6-Methyl-2-phenyl-4,5-dihydro-3(2H)-pyridazinone [ACD/IUPAC Name]
6-Méthyl-2-phényl-4,5-dihydro-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
6-Methyl-2-phenyl-4,5-dihydropyridazin-3(2H)-one
MFCD00117361
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS160534 [DBID]
AIDS-160534 [DBID]
Maybridge1_001393 [DBID]
NSC50989 [DBID]
NSC634580 [DBID]
ZINC00091471 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 301.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.2±3.0 kJ/mol
Flash Point: 136.3±23.2 °C
Index of Refraction: 1.594
Molar Refractivity: 55.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.19
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 3.02
ACD/KOC (pH 5.5): 76.80
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 3.02
ACD/KOC (pH 7.4): 76.82
Polar Surface Area: 33 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 43.1±7.0 dyne/cm
Molar Volume: 164.5±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000182 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):  123.9
       log Kow used: 3.05 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5300 mg/L (15 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  200.6 mg/L
    Wat Sol (Exper. database match) =  5300.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.038E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -5.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7860
   Biowin2 (Non-Linear Model)     :   0.8943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8052  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5811  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2331
   Biowin6 (MITI Non-Linear Model):   0.1400
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2575
 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):  0.0243 Pa (0.000182 mm Hg)
  Log Koa (Koawin est  ): 8.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000124 
       Octanol/air (Koa) model:  5.61E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00445 
       Mackay model           :  0.00979 
       Octanol/air (Koa) model:  0.00447 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.9258 E-12 cm3/molecule-sec
      Half-Life =     0.597 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.160 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00712 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  432
      Log Koc:  2.635 

 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 = 1.651 (BCF = 44.77)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6695  hours   (279 days)
    Half-Life from Model Lake : 7.315E+004  hours   (3048 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.759           14.3         1000       
   Water     22              360          1000       
   Soil      76.8            720          1000       
   Sediment  0.405           3.24e+003    0          
     Persistence Time: 547 hr




                    

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