ChemSpider 2D Image | 2-Methyl-8-(2-methyl-imidazol-1-yl)-3-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidine | C20H19N5

2-Methyl-8-(2-methyl-imidazol-1-yl)-3-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidine

  • Molecular FormulaC20H19N5
  • Average mass329.398 Da
  • Monoisotopic mass329.164032 Da
  • ChemSpider ID4044937

More details:

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

2-Methyl-8-(2-methyl-1H-imidazol-1-yl)-3-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
2-Methyl-8-(2-methyl-1H-imidazol-1-yl)-3-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
2-Méthyl-8-(2-méthyl-1H-imidazol-1-yl)-3-phényl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
2-Methyl-8-(2-methyl-imidazol-1-yl)-3-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidine
5H-Cyclopenta[d]pyrazolo[1,5-a]pyrimidine, 6,7-dihydro-2-methyl-8-(2-methyl-1H-imidazol-1-yl)-3-phenyl- [ACD/Index Name]
2-Methyl-8-(2-methyl-imidazol-1-yl)-3-phenyl-6,7-dihydro-5H-1,4,8a-triaza-s-indacene
896075-33-5 [RN]

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

MLS000559114 [DBID]
SMR000149430 [DBID]
ZINC05338803 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.735
    Molar Refractivity: 98.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.90
    ACD/LogD (pH 5.5): 3.23
    ACD/BCF (pH 5.5): 164.56
    ACD/KOC (pH 5.5): 1320.78
    ACD/LogD (pH 7.4): 3.25
    ACD/BCF (pH 7.4): 174.36
    ACD/KOC (pH 7.4): 1399.40
    Polar Surface Area: 48 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 53.5±7.0 dyne/cm
    Molar Volume: 245.9±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-011  (Modified Grain method)
    Subcooled liquid VP: 2.4E-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):  0.5428
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.2524 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.134E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -13.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9375
   Biowin2 (Non-Linear Model)     :   0.9197
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1938  (months      )
   Biowin4 (Primary Survey Model) :   3.1033  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2191
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7209
 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):  3.2E-007 Pa (2.4E-009 mm Hg)
  Log Koa (Koawin est  ): 18.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.38 
       Octanol/air (Koa) model:  3.08E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 300.0157 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.669 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.718E+004
      Log Koc:  4.235 

 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 = 3.070 (BCF = 1174)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.856E+011  hours   (2.857E+010 days)
    Half-Life from Model Lake : 7.479E+012  hours   (3.116E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       3.55e-006       0.856        1000       
   Water     6.53            1.44e+003    1000       
   Soil      77.5            2.88e+003    1000       
   Sediment  16              1.3e+004     0          
     Persistence Time: 3.39e+003 hr

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