ChemSpider 2D Image | Ethyl 3-cyano-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate | C11H10N4O2

Ethyl 3-cyano-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate

  • Molecular FormulaC11H10N4O2
  • Average mass230.223 Da
  • Monoisotopic mass230.080383 Da
  • ChemSpider ID609116

More details:






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

3-Cyano-7-méthylpyrazolo[1,5-a]pyrimidine-6-carboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Cyano-7-methyl-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid ethyl ester
64689-82-3 [RN]
Ethyl 3-cyano-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate [ACD/IUPAC Name]
Ethyl-3-cyan-7-methylpyrazolo[1,5-a]pyrimidin-6-carboxylat [German] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-6-carboxylic acid, 3-cyano-7-methyl-, ethyl ester [ACD/Index Name]
ethyl 3-cyano-7-methyl-8-hydropyrazolo[1,5-a]pyrimidine-6-carboxylate
ethyl3-cyano-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
PYRAZOLO[1,5-A]PYRIMIDINE-6-CARBOXYLIC ACID, 3-CYANO-7-METHYL-, ETHYLESTER

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

A1963/0082607 [DBID]
BAS 00853320 [DBID]
EU-0039007 [DBID]
ZINC00077146 [DBID]

    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: 1.641
    Molar Refractivity: 62.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.74
    ACD/LogD (pH 5.5): 0.87
    ACD/BCF (pH 5.5): 2.72
    ACD/KOC (pH 5.5): 71.21
    ACD/LogD (pH 7.4): 0.87
    ACD/BCF (pH 7.4): 2.72
    ACD/KOC (pH 7.4): 71.21
    Polar Surface Area: 80 Å2
    Polarizability: 24.6±0.5 10-24cm3
    Surface Tension: 51.5±7.0 dyne/cm
    Molar Volume: 171.7±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) =  1.15
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  371.30  (Adapted Stein & Brown method)
        Melting Pt (deg C):  149.20  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.24E-006  (Modified Grain method)
        Subcooled liquid VP: 4.1E-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):  1701
           log Kow used: 1.15 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  26756 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.39E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.989E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.15  (KowWin est)
      Log Kaw used:  -10.465  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.615
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1738
       Biowin2 (Non-Linear Model)     :   0.9999
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6734  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6108  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5503
       Biowin6 (MITI Non-Linear Model):   0.3907
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3917
     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):  0.00547 Pa (4.1E-005 mm Hg)
      Log Koa (Koawin est  ): 11.615
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000549 
           Octanol/air (Koa) model:  0.101 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0194 
           Mackay model           :  0.0421 
           Octanol/air (Koa) model:  0.89 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   4.4441 E-12 cm3/molecule-sec
          Half-Life =     2.407 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    28.881 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0307 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  10.34
          Log Koc:  1.014 
    
     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 = 0.189 (BCF = 1.546)
           log Kow used: 1.15 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.39E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.059E+009  hours   (4.412E+007 days)
        Half-Life from Model Lake : 1.155E+010  hours   (4.813E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.90  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.81  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       1.08e-005       57.8         1000       
       Water     38.8            900          1000       
       Soil      61.2            1.8e+003     1000       
       Sediment  0.0849          8.1e+003     0          
         Persistence Time: 1.09e+003 hr
    
    
    
    
                        

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