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ChemSpider 2D Image | 5-(Hydroxymethyl)-6-phenyl-4,5-dihydro-3(2H)-pyridazinone | C11H12N2O2

5-(Hydroxymethyl)-6-phenyl-4,5-dihydro-3(2H)-pyridazinone

  • Molecular FormulaC11H12N2O2
  • Average mass204.225 Da
  • Monoisotopic mass204.089874 Da
  • ChemSpider ID88871

More details:






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

3(2H)-Pyridazinone, 4,5-dihydro-5-(hydroxymethyl)-6-phenyl- [ACD/Index Name]
5-(Hydroxymethyl)-6-phenyl-4,5-dihydro-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
5-(Hydroxymethyl)-6-phenyl-4,5-dihydro-3(2H)-pyridazinone [ACD/IUPAC Name]
5-(Hydroxyméthyl)-6-phényl-4,5-dihydro-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
23239-13-6 [RN]
3(2H)-Pyridazinone,4,5-dihydro-5-(hydroxymethyl)-6-phenyl-
4,5-Dihydro-5-(hydroxymethyl)-6-phenyl-3(2H)-pyridazinone
5-(hydroxymethyl)-6-phenyl-2,4,5-trihydropyridazin-3-one
5-(Hydroxymethyl)-6-phenyl-4,5-dihydro-2H-pyridazin-3-one
5-(hydroxymethyl)-6-phenyl-4,5-dihydropyridazin-3(2H)-one
More...

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

BRN 1573433 [DBID]
NSC125006 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.633
Molar Refractivity: 56.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.70
ACD/LogD (pH 5.5): 0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 28.57
ACD/LogD (pH 7.4): 0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 28.57
Polar Surface Area: 62 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 51.8±7.0 dyne/cm
Molar Volume: 156.6±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-010  (Modified Grain method)
    Subcooled liquid VP: 6.11E-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):  7383
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58576 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.86E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.222E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -11.552  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9371
   Biowin2 (Non-Linear Model)     :   0.9537
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9298  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6874  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3884
   Biowin6 (MITI Non-Linear Model):   0.2264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6553
 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):  8.15E-007 Pa (6.11E-009 mm Hg)
  Log Koa (Koawin est  ): 12.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.68 
       Octanol/air (Koa) model:  0.664 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.2648 E-12 cm3/molecule-sec
      Half-Life =     0.407 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.887 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  151.1
      Log Koc:  2.179 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  6.86E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.22E+010  hours   (5.082E+008 days)
    Half-Life from Model Lake : 1.331E+011  hours   (5.544E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000288        9.77         1000       
   Water     35.5            360          1000       
   Soil      64.4            720          1000       
   Sediment  0.0696          3.24e+003    0          
     Persistence Time: 603 hr




                    

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