ChemSpider 2D Image | 3-(4-Chloro-phenyl)-2-methyl-4,5,6,7-tetrahydro-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-one | C16H14ClN3O

3-(4-Chloro-phenyl)-2-methyl-4,5,6,7-tetrahydro-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-one

  • Molecular FormulaC16H14ClN3O
  • Average mass299.755 Da
  • Monoisotopic mass299.082550 Da
  • ChemSpider ID12243310

More details:






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

3-(4-Chlorophenyl)-2-methyl-4,5,6,7-tetrahydro-8H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-one [ACD/IUPAC Name]
3-(4-Chlorophényl)-2-méthyl-4,5,6,7-tétrahydro-8H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-one [French] [ACD/IUPAC Name]
3-(4-Chloro-phenyl)-2-methyl-4,5,6,7-tetrahydro-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-one
3-(4-Chlorphenyl)-2-methyl-4,5,6,7-tetrahydro-8H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-on [German] [ACD/IUPAC Name]
8H-Cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-one, 3-(4-chlorophenyl)-4,5,6,7-tetrahydro-2-methyl- [ACD/Index Name]
3-(4-chlorophenyl)-2-methyl-4,5,6,7,9-pentahydrocyclopenta[1,2-d]pyrazolo[1,5-a]pyrimidin-8-one
3-(4-Chloro-phenyl)-2-methyl-4,5,6,7-tetrahydro-1,4,8a-triaza-s-indacen-8-one
3-(4-chlorophenyl)-2-methyl-6,7-dihydro-4H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8(5H)-one
419550-95-1 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)

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

ZINC00038112 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 479.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 243.6±31.5 °C
Index of Refraction: 1.739
Molar Refractivity: 81.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 146.69
ACD/KOC (pH 5.5): 1236.85
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 146.69
ACD/KOC (pH 7.4): 1236.85
Polar Surface Area: 47 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 56.3±7.0 dyne/cm
Molar Volume: 202.1±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.56E-009  (Modified Grain method)
    Subcooled liquid VP: 3.67E-007 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):  1.997
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.691 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.296E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -8.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2433
   Biowin2 (Non-Linear Model)     :   0.0100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1203  (months      )
   Biowin4 (Primary Survey Model) :   3.0730  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1977
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9575
 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):  4.89E-005 Pa (3.67E-007 mm Hg)
  Log Koa (Koawin est  ): 13.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0613 
       Octanol/air (Koa) model:  3.88 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.689 
       Mackay model           :  0.831 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.5998 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.050 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.76 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  897.5
      Log Koc:  2.953 

 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 = 2.717 (BCF = 521.7)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.38E+007  hours   (9.915E+005 days)
    Half-Life from Model Lake : 2.596E+008  hours   (1.082E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       0.000762        1.95         1000       
   Water     7.87            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  6.75            1.3e+004     0          
     Persistence Time: 3.03e+003 hr




                    

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