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Search term: MF = 'C_{27}H_{33}N_{3}O_{6}'
ChemSpider 2D Image | 3-(2-Hydroxy-5-methylphenyl)-5-(3-isopropoxypropyl)-4-(3,4,5-trimethoxyphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one | C27H33N3O6

3-(2-Hydroxy-5-methylphenyl)-5-(3-isopropoxypropyl)-4-(3,4,5-trimethoxyphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one

  • Molecular FormulaC27H33N3O6
  • Average mass495.567 Da
  • Monoisotopic mass495.236938 Da
  • ChemSpider ID20307021

More details:

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

3-(2-Hydroxy-5-methylphenyl)-5-(3-isopropoxypropyl)-4-(3,4,5-trimethoxyphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-on [German] [ACD/IUPAC Name]
3-(2-Hydroxy-5-methylphenyl)-5-(3-isopropoxypropyl)-4-(3,4,5-trimethoxyphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one [ACD/IUPAC Name]
3-(2-Hydroxy-5-méthylphényl)-5-(3-isopropoxypropyl)-4-(3,4,5-triméthoxyphényl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one [French] [ACD/IUPAC Name]
Pyrrolo[3,4-c]pyrazol-6(1H)-one, 4,5-dihydro-3-(2-hydroxy-5-methylphenyl)-5-[3-(1-methylethoxy)propyl]-4-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
3-(2-hydroxy-5-methylphenyl)-5-(3-isopropoxypropyl)-4-(3,4,5-trimethoxyphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one
3-(2-hydroxy-5-methylphenyl)-5-[3-(propan-2-yloxy)propyl]-4-(3,4,5-trimethoxyphenyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-6-one
3-(2-hydroxy-5-methylphenyl)-5-[3-(propan-2-yloxy)propyl]-4-(3,4,5-trimethoxyphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
901662-83-7 [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: 665.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.4±3.0 kJ/mol
Flash Point: 356.5±31.5 °C
Index of Refraction: 1.585
Molar Refractivity: 135.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 89.27
ACD/KOC (pH 5.5): 866.66
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 84.45
ACD/KOC (pH 7.4): 819.86
Polar Surface Area: 106 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 404.1±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  695.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.96E-018  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  3.086
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0441 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.682E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -21.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9406
   Biowin2 (Non-Linear Model)     :   0.9696
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8483  (months      )
   Biowin4 (Primary Survey Model) :   3.5309  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1882
   Biowin6 (MITI Non-Linear Model):   0.0165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6759
 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):  1.4E-012 Pa (1.05E-014 mm Hg)
  Log Koa (Koawin est  ): 24.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E+006 
       Octanol/air (Koa) model:  1.26E+012 
   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 = 250.7628 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.512 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    :  7.199E+004
      Log Koc:  4.857 

 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 = 1.981 (BCF = 95.8)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.051E+019  hours   (3.771E+018 days)
    Half-Life from Model Lake : 9.874E+020  hours   (4.114E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       1.37e-008       1.02         1000       
   Water     9.24            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.756           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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