ChemSpider 2D Image | 5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidine | C14H13N3

5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidine

  • Molecular FormulaC14H13N3
  • Average mass223.273 Da
  • Monoisotopic mass223.110947 Da
  • ChemSpider ID644270

More details:

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

5,7-Dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
5,7-Dimethyl-2-phenyl-pyrazolo[1,5-a]pyrimidine
5,7-Diméthyl-2-phénylpyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
MFCD00103367 [MDL number]
Pyrazolo[1,5-a]pyrimidine, 5,7-dimethyl-2-phenyl- [ACD/Index Name]
5,7-dimethyl-2-phenyl-8-hydropyrazolo[1,5-a]pyrimidine
5,7-Dimethyl-2-phenylpyrazolo<1,5-a>pyrimidine
87119-67-3 [RN]
PYRAZOLO[1,5-A]PYRIMIDINE,5,7-DIMETHYL-2-PHENYL-

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

BAS 00393322 [DBID]
ZINC00165335 [DBID]

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: 1.644
Molar Refractivity: 69.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 145.47
ACD/KOC (pH 5.5): 1229.43
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 145.48
ACD/KOC (pH 7.4): 1229.52
Polar Surface Area: 30 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 43.1±7.0 dyne/cm
Molar Volume: 190.9±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-006  (Modified Grain method)
    Subcooled liquid VP: 3.66E-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):  28.25
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  227.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.60E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.579E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -7.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.044
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8787
   Biowin2 (Non-Linear Model)     :   0.9422
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5781  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3934  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1883
   Biowin6 (MITI Non-Linear Model):   0.0784
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3573
 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):  0.00488 Pa (3.66E-005 mm Hg)
  Log Koa (Koawin est  ): 11.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000615 
       Octanol/air (Koa) model:  0.0272 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0217 
       Mackay model           :  0.0469 
       Octanol/air (Koa) model:  0.685 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.0054 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.972 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0343 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1184
      Log Koc:  3.073 

 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 = 2.067 (BCF = 116.6)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  8.6E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.017E+006  hours   (4.239E+004 days)
    Half-Life from Model Lake :  1.11E+007  hours   (4.624E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       0.00604         1.94         1000       
   Water     11.9            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.07            8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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