ChemSpider 2D Image | 5-Butyl-4-[4-(hexyloxy)-3-methoxyphenyl]-3-(2-hydroxyphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one | C28H35N3O4

5-Butyl-4-[4-(hexyloxy)-3-methoxyphenyl]-3-(2-hydroxyphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one

  • Molecular FormulaC28H35N3O4
  • Average mass477.595 Da
  • Monoisotopic mass477.262756 Da
  • ChemSpider ID12236381

More details:

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

5-Butyl-4-[4-(hexyloxy)-3-methoxyphenyl]-3-(2-hydroxyphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-on [German] [ACD/IUPAC Name]
5-Butyl-4-[4-(hexyloxy)-3-methoxyphenyl]-3-(2-hydroxyphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one [ACD/IUPAC Name]
5-Butyl-4-[4-(hexyloxy)-3-méthoxyphényl]-3-(2-hydroxyphényl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one [French] [ACD/IUPAC Name]
Pyrrolo[3,4-c]pyrazol-6(1H)-one, 5-butyl-4-[4-(hexyloxy)-3-methoxyphenyl]-4,5-dihydro-3-(2-hydroxyphenyl)- [ACD/Index Name]
5-butyl-4-(4-(hexyloxy)-3-methoxyphenyl)-3-(2-hydroxyphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one
5-butyl-4-(4-hexyloxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-3-pyrrolino[3,4-d]pyrazol-6-one
5-Butyl-4-(4-hexyloxy-3-methoxy-phenyl)-3-(2-hydroxy-phenyl)-4,5-dihydro-1H-pyrrolo[3,4-c]pyrazol-6-one
880393-77-1 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 657.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.4±3.0 kJ/mol
Flash Point: 351.7±31.5 °C
Index of Refraction: 1.584
Molar Refractivity: 136.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 5.00
ACD/BCF (pH 5.5): 3700.76
ACD/KOC (pH 5.5): 12463.64
ACD/LogD (pH 7.4): 4.96
ACD/BCF (pH 7.4): 3415.16
ACD/KOC (pH 7.4): 11501.76
Polar Surface Area: 88 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 406.7±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) =  5.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  690.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-017  (Modified Grain method)
    Subcooled liquid VP: 1.51E-014 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):  0.03656
       log Kow used: 5.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0055661 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.84E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.131E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.87  (KowWin est)
  Log Kaw used:  -17.622  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3268
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6263  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0962  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3169
   Biowin6 (MITI Non-Linear Model):   0.0663
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5962
 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):  2.01E-012 Pa (1.51E-014 mm Hg)
  Log Koa (Koawin est  ): 23.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E+006 
       Octanol/air (Koa) model:  7.62E+010 
   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 = 147.6099 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.870 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    :  1.038E+006
      Log Koc:  6.016 

 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 = 2.822 (BCF = 663.4)
       log Kow used: 5.87 (estimated)

 Volatilization from Water:
    Henry LC:  5.84E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.191E+016  hours   (9.129E+014 days)
    Half-Life from Model Lake :  2.39E+017  hours   (9.959E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              91.51  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.75  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       3.31e-005       1.74         1000       
   Water     3.73            900          1000       
   Soil      51              1.8e+003     1000       
   Sediment  45.3            8.1e+003     0          
     Persistence Time: 3.22e+003 hr

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