ChemSpider 2D Image | 2-Phenyl-7,8-dihydro-6H-cyclopenta[e]pyrazolo[1,5-a]pyrimidine | C15H13N3

2-Phenyl-7,8-dihydro-6H-cyclopenta[e]pyrazolo[1,5-a]pyrimidine

  • Molecular FormulaC15H13N3
  • Average mass235.284 Da
  • Monoisotopic mass235.110947 Da
  • ChemSpider ID4406341

More details:

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

2-Phenyl-7,8-dihydro-6H-cyclopenta[e]pyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
2-Phenyl-7,8-dihydro-6H-cyclopenta[e]pyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
2-Phényl-7,8-dihydro-6H-cyclopenta[e]pyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
6H-Cyclopenta[e]pyrazolo[1,5-a]pyrimidine, 7,8-dihydro-2-phenyl- [ACD/Index Name]
434897-81-1 [RN]

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: 1.725
Molar Refractivity: 71.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 247.66
ACD/KOC (pH 5.5): 1799.37
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 247.67
ACD/KOC (pH 7.4): 1799.45
Polar Surface Area: 30 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 53.7±7.0 dyne/cm
Molar Volume: 180.2±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.65E-007  (Modified Grain method)
    Subcooled liquid VP: 1.43E-005 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):  11.56
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  107.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.03E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.781E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -7.687  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8730
   Biowin2 (Non-Linear Model)     :   0.9322
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5515  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3761  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0220
   Biowin6 (MITI Non-Linear Model):   0.0311
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0227
 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):  0.00191 Pa (1.43E-005 mm Hg)
  Log Koa (Koawin est  ): 11.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00157 
       Octanol/air (Koa) model:  0.111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0538 
       Mackay model           :  0.112 
       Octanol/air (Koa) model:  0.899 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.1744 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.009 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0828 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2717
      Log Koc:  3.434 

 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 = 2.358 (BCF = 228.1)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  5.03E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.785E+006  hours   (7.439E+004 days)
    Half-Life from Model Lake : 1.948E+007  hours   (8.116E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       0.00372         2.02         1000       
   Water     11.2            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  2.47            8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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