ChemSpider 2D Image | Ethyl 7-amino-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate | C10H12N4O2

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

  • Molecular FormulaC10H12N4O2
  • Average mass220.228 Da
  • Monoisotopic mass220.096024 Da
  • ChemSpider ID928802

More details:

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

2627-58-9 [RN]
7-Amino-2-méthylpyrazolo[1,5-a]pyrimidine-6-carboxylate d'éthyle [French] [ACD/IUPAC Name]
7-Amino-2-methyl-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid ethyl ester
Ethyl 7-amino-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate [ACD/IUPAC Name]
Ethyl-7-amino-2-methylpyrazolo[1,5-a]pyrimidin-6-carboxylat [German] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-6-carboxylic acid, 7-amino-2-methyl-, ethyl ester [ACD/Index Name]
[2627-58-9] [RN]
ethyl 7-amino-2-methylpyrazolo-[1,5-a]pyrimidine-6-carboxylate
ethyl-7-amino-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
Ethyl7-amino-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07382565 [DBID]
ZINC00808289 [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: 1.659
    Molar Refractivity: 57.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.10
    ACD/LogD (pH 5.5): 1.05
    ACD/BCF (pH 5.5): 3.73
    ACD/KOC (pH 5.5): 89.08
    ACD/LogD (pH 7.4): 1.06
    ACD/BCF (pH 7.4): 3.75
    ACD/KOC (pH 7.4): 89.64
    Polar Surface Area: 83 Å2
    Polarizability: 22.7±0.5 10-24cm3
    Surface Tension: 53.8±7.0 dyne/cm
    Molar Volume: 155.6±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-006  (Modified Grain method)
    Subcooled liquid VP: 5.17E-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):  616
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2751e+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 :   3.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.345E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -11.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6378
   Biowin2 (Non-Linear Model)     :   0.9328
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6429  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5820  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3507
   Biowin6 (MITI Non-Linear Model):   0.1658
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1139
 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):  0.00689 Pa (5.17E-005 mm Hg)
  Log Koa (Koawin est  ): 13.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000435 
       Octanol/air (Koa) model:  21.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0155 
       Mackay model           :  0.0336 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.3489 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.767 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0246 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.65
      Log Koc:  1.442 

 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 = 0.874 (BCF = 7.486)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.83E+010  hours   (1.179E+009 days)
    Half-Life from Model Lake : 3.087E+011  hours   (1.286E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       2.96e-007       1.53         1000       
   Water     22.3            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  0.0903          8.1e+003     0          
     Persistence Time: 1.44e+003 hr

    Click to predict properties on the Chemicalize site


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