ChemSpider 2D Image | Ethyl 7-amino-6-cyano-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate | C11H11N5O2

Ethyl 7-amino-6-cyano-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate

  • Molecular FormulaC11H11N5O2
  • Average mass245.237 Da
  • Monoisotopic mass245.091278 Da
  • ChemSpider ID2252787

More details:

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

7-Amino-6-cyano-2-méthylpyrazolo[1,5-a]pyrimidine-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 7-amino-6-cyano-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate [ACD/IUPAC Name]
Ethyl-7-amino-6-cyan-2-methylpyrazolo[1,5-a]pyrimidin-3-carboxylat [German] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-3-carboxylic acid, 7-amino-6-cyano-2-methyl-, ethyl ester [ACD/Index Name]
ethyl 7-amino-6-cyano-2-methyl-8-hydropyrazolo[1,5-a]pyrimidine-3-carboxylate

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

ZINC04810863 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.683
Molar Refractivity: 63.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.58
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 3.52
ACD/KOC (pH 5.5): 85.68
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 3.52
ACD/KOC (pH 7.4): 85.69
Polar Surface Area: 106 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 59.1±7.0 dyne/cm
Molar Volume: 168.5±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) =  0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-007  (Modified Grain method)
    Subcooled liquid VP: 3.82E-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):  2897
       log Kow used: 0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3547e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.270E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (KowWin est)
  Log Kaw used:  -13.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.707
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9329
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5052  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4808  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3397
   Biowin6 (MITI Non-Linear Model):   0.0976
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2093
 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):  0.000509 Pa (3.82E-006 mm Hg)
  Log Koa (Koawin est  ): 14.707
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00589 
       Octanol/air (Koa) model:  125 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.175 
       Mackay model           :  0.32 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.9665 E-12 cm3/molecule-sec
      Half-Life =     0.397 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.760 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.248 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.09
      Log Koc:  1.233 

 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: 0.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.098E+012  hours   (1.291E+011 days)
    Half-Life from Model Lake : 3.379E+013  hours   (1.408E+012 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       5.02e-009       9.52         1000       
   Water     42.6            900          1000       
   Soil      57.3            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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