ChemSpider 2D Image | 3-(3,4-Dimethoxyphenyl)-8-heptyl-5-methyl-7,8-dihydro-6H-pyrazolo[1,5-a]pyrrolo[3,2-e]pyrimidine | C24H32N4O2

3-(3,4-Dimethoxyphenyl)-8-heptyl-5-methyl-7,8-dihydro-6H-pyrazolo[1,5-a]pyrrolo[3,2-e]pyrimidine

  • Molecular FormulaC24H32N4O2
  • Average mass408.536 Da
  • Monoisotopic mass408.252533 Da
  • ChemSpider ID2048886

More details:

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

3-(3,4-Dimethoxyphenyl)-8-heptyl-5-methyl-7,8-dihydro-6H-pyrazolo[1,5-a]pyrrolo[3,2-e]pyrimidin [German] [ACD/IUPAC Name]
3-(3,4-Dimethoxyphenyl)-8-heptyl-5-methyl-7,8-dihydro-6H-pyrazolo[1,5-a]pyrrolo[3,2-e]pyrimidine [ACD/IUPAC Name]
3-(3,4-Diméthoxyphényl)-8-heptyl-5-méthyl-7,8-dihydro-6H-pyrazolo[1,5-a]pyrrolo[3,2-e]pyrimidine [French] [ACD/IUPAC Name]
6H-Pyrazolo[1,5-a]pyrrolo[3,2-e]pyrimidine, 3-(3,4-dimethoxyphenyl)-8-heptyl-7,8-dihydro-5-methyl- [ACD/Index Name]
10-(3,4-dimethoxyphenyl)-3-heptyl-7-methyl-1,3,8,12-tetraazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
4-(8-heptyl-5-methyl-7,8-dihydro-6H-pyrazolo[1,5-a]pyrrolo[3,2-e]pyrimidin-3-yl)-2-methoxyphenyl methyl ether
685108-52-5 [RN]
MFCD03617580 [MDL number]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.606
    Molar Refractivity: 119.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.39
    ACD/LogD (pH 5.5): 4.86
    ACD/BCF (pH 5.5): 2659.34
    ACD/KOC (pH 5.5): 8930.23
    ACD/LogD (pH 7.4): 5.00
    ACD/BCF (pH 7.4): 3723.74
    ACD/KOC (pH 7.4): 12504.57
    Polar Surface Area: 52 Å2
    Polarizability: 47.2±0.5 10-24cm3
    Surface Tension: 41.8±7.0 dyne/cm
    Molar Volume: 345.2±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.23E-011  (Modified Grain method)
    Subcooled liquid VP: 6.98E-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):  1.128
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35948 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.68E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.492E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -9.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7200
   Biowin2 (Non-Linear Model)     :   0.7900
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2236  (months      )
   Biowin4 (Primary Survey Model) :   3.3936  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1728
   Biowin6 (MITI Non-Linear Model):   0.0207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9846
 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):  9.31E-007 Pa (6.98E-009 mm Hg)
  Log Koa (Koawin est  ): 14.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.22 
       Octanol/air (Koa) model:  108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 259.9726 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.623 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.207E+005
      Log Koc:  5.624 

 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 = 3.257 (BCF = 1808)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  7.68E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.541E+008  hours   (6.42E+006 days)
    Half-Life from Model Lake : 1.681E+009  hours   (7.004E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              81.68  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.97  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       0.00189         0.144        1000       
   Water     7.12            1.44e+003    1000       
   Soil      63.5            2.88e+003    1000       
   Sediment  29.4            1.3e+004     0          
     Persistence Time: 2.69e+003 hr

    Click to predict properties on the Chemicalize site


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