ChemSpider 2D Image | 5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-ol | C8H9N3O

5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-ol

  • Molecular FormulaC8H9N3O
  • Average mass163.177 Da
  • Monoisotopic mass163.074554 Da
  • ChemSpider ID266651

More details:

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

26911-66-0 [RN]
5,7-dimethyl-1H,2H-pyrazolo[1,5-a]pyrimidin-2-one
5,7-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-2-one
5,7-Dimethylpyrazolo[1,5-a]pyrimidin-2(1H)-on [German] [ACD/IUPAC Name]
5,7-Dimethylpyrazolo[1,5-a]pyrimidin-2(1H)-one [ACD/IUPAC Name]
5,7-Diméthylpyrazolo[1,5-a]pyrimidin-2(1H)-one [French] [ACD/IUPAC Name]
5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-ol
Pyrazolo[1,5-a]pyrimidin-2(1H)-one, 5,7-dimethyl- [ACD/Index Name]
[26911-66-0] [RN]
5,7-dimethyl-8-hydro-3-pyrazolino[2,3-a]pyrimidin-2-one
More...

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

A3104/0131465 [DBID]
NSC179797 [DBID]
ZINC00049630 [DBID]
ZINC01730223 [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: 1.671
Molar Refractivity: 44.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.03
ACD/LogD (pH 5.5): -1.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.58
Polar Surface Area: 45 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 49.3±7.0 dyne/cm
Molar Volume: 120.0±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000152 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):  3533
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.81E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.199E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -6.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6699
   Biowin2 (Non-Linear Model)     :   0.6663
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8386  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6123  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1331
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5299
 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):  0.0203 Pa (0.000152 mm Hg)
  Log Koa (Koawin est  ): 8.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000148 
       Octanol/air (Koa) model:  2.72E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00532 
       Mackay model           :  0.0117 
       Octanol/air (Koa) model:  0.00217 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.8927 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.863 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00851 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  376.6
      Log Koc:  2.576 

 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 = 0.447 (BCF = 2.801)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  6.81E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.098E+005  hours   (4576 days)
    Half-Life from Model Lake : 1.198E+006  hours   (4.993E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.104           3.16         1000       
   Water     31.7            360          1000       
   Soil      68.1            720          1000       
   Sediment  0.0749          3.24e+003    0          
     Persistence Time: 549 hr

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