ChemSpider 2D Image | MFCD00220707 | C11H13N3O2

MFCD00220707

  • Molecular FormulaC11H13N3O2
  • Average mass219.240 Da
  • Monoisotopic mass219.100784 Da
  • ChemSpider ID634448

More details:

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

5,7-Diméthylpyrazolo[1,5-a]pyrimidine-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
5,7-Dimethyl-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid ethyl ester
52664-01-4 [RN]
Ethyl 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate [ACD/IUPAC Name]
Ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-carboxylat [German] [ACD/IUPAC Name]
MFCD00220707
Pyrazolo[1,5-a]pyrimidine-3-carboxylic acid, 5,7-dimethyl-, ethyl ester [ACD/Index Name]
[52664-01-4] [RN]
52959-43-0 [RN]
AC1LDWQ3
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-077/33271022 [DBID]
BAS 00406660 [DBID]
BIM-0017594.P001 [DBID]
CBMicro_017514 [DBID]
CDS1_004010 [DBID]
DivK1c_005050 [DBID]
ZINC00134732 [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: 1.604
    Molar Refractivity: 59.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.98
    ACD/LogD (pH 5.5): 1.46
    ACD/BCF (pH 5.5): 7.54
    ACD/KOC (pH 5.5): 147.76
    ACD/LogD (pH 7.4): 1.46
    ACD/BCF (pH 7.4): 7.54
    ACD/KOC (pH 7.4): 147.76
    Polar Surface Area: 56 Å2
    Polarizability: 23.7±0.5 10-24cm3
    Surface Tension: 42.9±7.0 dyne/cm
    Molar Volume: 174.1±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.3E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000286 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):  501.5
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25727 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.58E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.898E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -8.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9267
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7052  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6233  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5528
   Biowin6 (MITI Non-Linear Model):   0.4865
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0199
 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):  0.0381 Pa (0.000286 mm Hg)
  Log Koa (Koawin est  ): 10.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.87E-005 
       Octanol/air (Koa) model:  0.00906 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00283 
       Mackay model           :  0.00625 
       Octanol/air (Koa) model:  0.42 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.0740 E-12 cm3/molecule-sec
      Half-Life =     0.323 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.881 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00454 (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 = 0.960 (BCF = 9.11)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  9.58E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.049E+006  hours   (3.771E+005 days)
    Half-Life from Model Lake : 9.872E+007  hours   (4.113E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  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       0.000872        7.76         1000       
   Water     20.3            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  0.0963          8.1e+003     0          
     Persistence Time: 1.5e+003 hr

    Click to predict properties on the Chemicalize site


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