ChemSpider 2D Image | Pimobendan | C19H18N4O2

Pimobendan

  • Molecular FormulaC19H18N4O2
  • Average mass334.372 Da
  • Monoisotopic mass334.142975 Da
  • ChemSpider ID4657

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

(±)-UD CG 115BS
118428-37-8 [RN]
118428-38-9 [RN]
2-(4-methoxyphenyl)-5(6)-(5-methyl-3-oxo-4,5-dihydro-2H-6-pyridazinyl)benzimidazole
3(2H)-Pyridazinone, 4,5-dihydro-6-[2-(4-methoxyphenyl)-1H-benzimidazol-5-yl]-5-methyl- [ACD/Index Name]
3(2H)-Pyridazinone, 4,5-dihydro-6-[2-(4-methoxyphenyl)-1H-benzimidazol-6-yl]-5-methyl-
4,5-Dihydro-6-[2-(4-methoxyphenyl)-1H-benzimidazol-5-yl]-5-methyl-3(2H)-pyridazinone
5090
6-[2-(4-Methoxyphenyl)-1H-benzimidazol-5-yl]-5-methyl-4,5-dihydro-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
6-[2-(4-Methoxyphenyl)-1H-benzimidazol-5-yl]-5-methyl-4,5-dihydro-3(2H)-pyridazinone [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

34AP3BBP9T [DBID]
613JXV89SU [DBID]
UDCG 115 [DBID]
UNII:34AP3BBP9T [DBID]
UNII:613JXV89SU [DBID]
BRN 4207330 [DBID]
D01133 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.693
Molar Refractivity: 94.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 12.09
ACD/KOC (pH 5.5): 200.04
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.65
ACD/KOC (pH 7.4): 225.85
Polar Surface Area: 79 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 51.7±7.0 dyne/cm
Molar Volume: 245.2±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.5E-016  (Modified Grain method)
    Subcooled liquid VP: 7.52E-013 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):  9.037
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.932 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.651E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -13.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.055
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7203
   Biowin2 (Non-Linear Model)     :   0.6245
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4021  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4424  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0031
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1064
 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):  1E-010 Pa (7.52E-013 mm Hg)
  Log Koa (Koawin est  ): 17.055
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.99E+004 
       Octanol/air (Koa) model:  2.79E+004 
   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 =  97.2278 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.320 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.536E+004
      Log Koc:  4.657 

 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 = 1.942 (BCF = 87.44)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  5.8E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.846E+012  hours   (7.691E+010 days)
    Half-Life from Model Lake : 2.014E+013  hours   (8.39E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.01            2.64         1000       
   Water     12.3            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.755           8.1e+003     0          
     Persistence Time: 1.72e+003 hr




                    

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