ChemSpider 2D Image | 4-[4-(Benzyloxy)phenyl]-3-(2-hydroxyphenyl)-5-(tetrahydro-2-furanylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one | C29H27N3O4

4-[4-(Benzyloxy)phenyl]-3-(2-hydroxyphenyl)-5-(tetrahydro-2-furanylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one

  • Molecular FormulaC29H27N3O4
  • Average mass481.542 Da
  • Monoisotopic mass481.200165 Da
  • ChemSpider ID12236295

More details:

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

4-[4-(Benzyloxy)phenyl]-3-(2-hydroxyphenyl)-5-(tetrahydro-2-furanylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-on [German] [ACD/IUPAC Name]
4-[4-(Benzyloxy)phenyl]-3-(2-hydroxyphenyl)-5-(tetrahydro-2-furanylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one [ACD/IUPAC Name]
4-[4-(Benzyloxy)phényl]-3-(2-hydroxyphényl)-5-(tétrahydro-2-furanylméthyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one [French] [ACD/IUPAC Name]
4-[4-(benzyloxy)phenyl]-3-(2-hydroxyphenyl)-5-(tetrahydrofuran-2-ylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
Pyrrolo[3,4-c]pyrazol-6(1H)-one, 4,5-dihydro-3-(2-hydroxyphenyl)-4-[4-(phenylmethoxy)phenyl]-5-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
3-(2-hydroxyphenyl)-5-(oxolan-2-ylmethyl)-4-[4-(phenylmethoxy)phenyl]-3-pyrrolino[3,4-d]pyrazol-6-one
4-(4-(benzyloxy)phenyl)-3-(2-hydroxyphenyl)-5-((tetrahydrofuran-2-yl)methyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one
4-(4-Benzyloxy-phenyl)-3-(2-hydroxy-phenyl)-5-(tetrahydro-furan-2-ylmethyl)-4,5-dihydro-1H-pyrrolo[3,4-c]pyrazol-6-one
880390-85-2 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 725.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 109.6±3.0 kJ/mol
    Flash Point: 392.3±32.9 °C
    Index of Refraction: 1.664
    Molar Refractivity: 134.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.28
    ACD/LogD (pH 5.5): 3.58
    ACD/BCF (pH 5.5): 307.20
    ACD/KOC (pH 5.5): 2098.81
    ACD/LogD (pH 7.4): 3.54
    ACD/BCF (pH 7.4): 283.49
    ACD/KOC (pH 7.4): 1936.84
    Polar Surface Area: 88 Å2
    Polarizability: 53.5±0.5 10-24cm3
    Surface Tension: 62.3±3.0 dyne/cm
    Molar Volume: 363.6±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  723.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.69E-019  (Modified Grain method)
    Subcooled liquid VP: 1.67E-015 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):  0.4137
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29886 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.331E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -21.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7569
   Biowin2 (Non-Linear Model)     :   0.5959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0924  (months      )
   Biowin4 (Primary Survey Model) :   3.4704  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1705
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0216
 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):  2.23E-013 Pa (1.67E-015 mm Hg)
  Log Koa (Koawin est  ): 25.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E+007 
       Octanol/air (Koa) model:  1.94E+013 
   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 = 140.5905 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.913 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  5.091E+005
      Log Koc:  5.707 

 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 = 2.849 (BCF = 706.5)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.02E+020  hours   (4.249E+018 days)
    Half-Life from Model Lake : 1.112E+021  hours   (4.635E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       7.34e-008       1.83         1000       
   Water     7.42            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  9.44            1.3e+004     0          
     Persistence Time: 3.16e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement