Found 2927 results

Search term: MF = 'C_{18}H_{16}N_{4}O'
ChemSpider 2D Image | 3-Methyl-5-(4-methylphenyl)-4-(2-pyridinyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one | C18H16N4O

3-Methyl-5-(4-methylphenyl)-4-(2-pyridinyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one

  • Molecular FormulaC18H16N4O
  • Average mass304.346 Da
  • Monoisotopic mass304.132416 Da
  • ChemSpider ID576081

More details:

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

3-Methyl-5-(4-methylphenyl)-4-(2-pyridinyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-on [German] [ACD/IUPAC Name]
3-Methyl-5-(4-methylphenyl)-4-(2-pyridinyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one [ACD/IUPAC Name]
3-Méthyl-5-(4-méthylphényl)-4-(2-pyridinyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one [French] [ACD/IUPAC Name]
Pyrrolo[3,4-c]pyrazol-6(2H)-one, 4,5-dihydro-3-methyl-5-(4-methylphenyl)-4-(2-pyridinyl)- [ACD/Index Name]
3-Methyl-4-pyridin-2-yl-5-p-tolyl-4,5-dihydro-1H-pyrrolo[3,4-c]pyrazol-6-one
3-methyl-5-(4-methylphenyl)-4-(pyridin-2-yl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
3-methyl-5-(4-methylphenyl)-4-pyridin-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
3-methyl-5-(p-tolyl)-4-(2-pyridyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
840509-15-1 [RN]
AC1LD730
More...

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

MLS000039357 [DBID]
SMR000035606 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 572.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.8±3.0 kJ/mol
    Flash Point: 300.0±30.1 °C
    Index of Refraction: 1.671
    Molar Refractivity: 86.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.13
    ACD/LogD (pH 5.5): 2.71
    ACD/BCF (pH 5.5): 67.73
    ACD/KOC (pH 5.5): 710.05
    ACD/LogD (pH 7.4): 2.71
    ACD/BCF (pH 7.4): 68.15
    ACD/KOC (pH 7.4): 714.43
    Polar Surface Area: 62 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 65.2±3.0 dyne/cm
    Molar Volume: 231.8±3.0 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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.65E-011  (Modified Grain method)
    Subcooled liquid VP: 9.54E-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):  1100
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  604.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.09E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.785E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -13.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7676
   Biowin2 (Non-Linear Model)     :   0.7098
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1085  (months      )
   Biowin4 (Primary Survey Model) :   3.4583  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0387
   Biowin6 (MITI Non-Linear Model):   0.0180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5646
 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):  1.27E-006 Pa (9.54E-009 mm Hg)
  Log Koa (Koawin est  ): 16.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.36 
       Octanol/air (Koa) model:  3.9E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.4613 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.234 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3117
      Log Koc:  3.494 

 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 = 1.394 (BCF = 24.77)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  8.09E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.263E+012  hours   (5.261E+010 days)
    Half-Life from Model Lake : 1.377E+013  hours   (5.739E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       5.95e-007       4.47         1000       
   Water     12.5            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.166           1.3e+004     0          
     Persistence Time: 2.53e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement