ChemSpider 2D Image | 8-(1H-Imidazol-1-yl)-2-methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidine | C19H17N5

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

  • Molecular FormulaC19H17N5
  • Average mass315.372 Da
  • Monoisotopic mass315.148407 Da
  • ChemSpider ID580066

More details:

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

5H-Cyclopenta[d]pyrazolo[1,5-a]pyrimidine, 6,7-dihydro-8-(1H-imidazol-1-yl)-2-methyl-3-phenyl- [ACD/Index Name]
8-(1H-Imidazol-1-yl)-2-methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
8-(1H-Imidazol-1-yl)-2-methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
8-(1H-Imidazol-1-yl)-2-méthyl-3-phényl-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
2-(1H-imidazol-1-yl)-11-methyl-10-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
896838-67-8 [RN]
8-Imidazol-1-yl-2-methyl-3-phenyl-6,7-dihydro-5H-1,4,8a-triaza-s-indacene

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

MLS000083970 [DBID]
SMR000047860 [DBID]
ZINC04037764 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.753
    Molar Refractivity: 94.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.65
    ACD/LogD (pH 5.5): 3.02
    ACD/BCF (pH 5.5): 115.67
    ACD/KOC (pH 5.5): 1041.21
    ACD/LogD (pH 7.4): 3.02
    ACD/BCF (pH 7.4): 116.54
    ACD/KOC (pH 7.4): 1049.00
    Polar Surface Area: 48 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 57.0±7.0 dyne/cm
    Molar Volume: 230.7±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-011  (Modified Grain method)
    Subcooled liquid VP: 4.75E-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):  1.929
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.697 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.035E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -13.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8895
   Biowin2 (Non-Linear Model)     :   0.8870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2997  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1920  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2106
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4445
 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):  6.33E-007 Pa (4.75E-009 mm Hg)
  Log Koa (Koawin est  ): 17.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.74 
       Octanol/air (Koa) model:  9.53E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 241.8982 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.531 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.039E+004
      Log Koc:  4.017 

 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 = 2.648 (BCF = 445)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.374E+011  hours   (3.073E+010 days)
    Half-Life from Model Lake : 8.045E+012  hours   (3.352E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       2.77e-006       1.06         1000       
   Water     10.4            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  5.51            8.1e+003     0          
     Persistence Time: 1.95e+003 hr

    Click to predict properties on the Chemicalize site


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