ChemSpider 2D Image | ethyl 2-methanesulfonyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate | C12H15N3O4S

ethyl 2-methanesulfonyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate

  • Molecular FormulaC12H15N3O4S
  • Average mass297.330 Da
  • Monoisotopic mass297.078339 Da
  • ChemSpider ID9372329

More details:

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

5,7-Diméthyl-2-(méthylsulfonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
860464-45-5 [RN]
ethyl 2-methanesulfonyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate
Ethyl 5,7-dimethyl-2-(methylsulfonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate [ACD/IUPAC Name]
Ethyl-5,7-dimethyl-2-(methylsulfonyl)pyrazolo[1,5-a]pyrimidin-3-carboxylat [German] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-3-carboxylic acid, 5,7-dimethyl-2-(methylsulfonyl)-, ethyl ester [ACD/Index Name]
AGN-PC-0NHHWZ
AKOS005168392
ethyl 5,7-dimethyl-2-(methylsulfonyl)-8-hydropyrazolo[1,5-a]pyrimidine-3-carbo xylate
ethyl 5,7-dimethyl-2-(methylsulfonyl)-8-hydropyrazolo[1,5-a]pyrimidine-3-carboxylate
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    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: 1.625
    Molar Refractivity: 74.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.74
    ACD/LogD (pH 5.5): 0.78
    ACD/BCF (pH 5.5): 2.30
    ACD/KOC (pH 5.5): 63.22
    ACD/LogD (pH 7.4): 0.78
    ACD/BCF (pH 7.4): 2.30
    ACD/KOC (pH 7.4): 63.22
    Polar Surface Area: 99 Å2
    Polarizability: 29.4±0.5 10-24cm3
    Surface Tension: 50.1±7.0 dyne/cm
    Molar Volume: 209.6±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) =  0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-008  (Modified Grain method)
    Subcooled liquid VP: 1.54E-006 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):  3059
       log Kow used: 0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8047e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.822E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.72  (KowWin est)
  Log Kaw used:  -12.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8895
   Biowin2 (Non-Linear Model)     :   0.9824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5326  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5107  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3127
   Biowin6 (MITI Non-Linear Model):   0.0825
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0358
 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):  0.000205 Pa (1.54E-006 mm Hg)
  Log Koa (Koawin est  ): 12.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0146 
       Octanol/air (Koa) model:  1.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.345 
       Mackay model           :  0.539 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.6522 E-12 cm3/molecule-sec
      Half-Life =     1.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.298 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.442 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.4
      Log Koc:  1.310 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.548E+010  hours   (1.895E+009 days)
    Half-Life from Model Lake : 4.961E+011  hours   (2.067E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       5.06e-007       26.6         1000       
   Water     43.1            900          1000       
   Soil      56.8            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

    Click to predict properties on the Chemicalize site


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