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ChemSpider 2D Image | MFCD01010139 | C12H12N4O2

MFCD01010139

  • Molecular FormulaC12H12N4O2
  • Average mass244.249 Da
  • Monoisotopic mass244.096024 Da
  • ChemSpider ID650564

More details:

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

3-Cyano-5,7-diméthylpyrazolo[1,5-a]pyrimidine-6-carboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Cyano-5,7-dimethyl-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid ethyl ester
Ethyl 3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylate [ACD/IUPAC Name]
Ethyl-3-cyan-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-carboxylat [German] [ACD/IUPAC Name]
MFCD01010139
Pyrazolo[1,5-a]pyrimidine-6-carboxylic acid, 3-cyano-5,7-dimethyl-, ethyl ester [ACD/Index Name]
312708-28-4 [RN]
ethyl 3-cyano-5,7-dimethyl-8-hydropyrazolo[1,5-a]pyrimidine-6-carboxylate

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

AG-690/11156251 [DBID]
BAS 00481856 [DBID]
MLS000099062 [DBID]
SDCCGMLS-0036607.P002 [DBID]
SMR000070066 [DBID]
ZINC00184275 [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: 1.629
    Molar Refractivity: 66.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.20
    ACD/LogD (pH 5.5): 1.22
    ACD/BCF (pH 5.5): 5.01
    ACD/KOC (pH 5.5): 110.38
    ACD/LogD (pH 7.4): 1.22
    ACD/BCF (pH 7.4): 5.01
    ACD/KOC (pH 7.4): 110.38
    Polar Surface Area: 80 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 47.6±7.0 dyne/cm
    Molar Volume: 187.0±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.4E-007  (Modified Grain method)
    Subcooled liquid VP: 2.16E-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):  486.4
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8467.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.26E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.211E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -10.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2218
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5675  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5220  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5418
   Biowin6 (MITI Non-Linear Model):   0.3403
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1154
 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):  0.00288 Pa (2.16E-005 mm Hg)
  Log Koa (Koawin est  ): 12.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00104 
       Octanol/air (Koa) model:  0.325 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0363 
       Mackay model           :  0.0769 
       Octanol/air (Koa) model:  0.963 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6679 E-12 cm3/molecule-sec
      Half-Life =     1.604 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.249 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0566 (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 = 0.611 (BCF = 4.08)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  9.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.881E+008  hours   (4.117E+007 days)
    Half-Life from Model Lake : 1.078E+010  hours   (4.492E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       1.04e-005       38.5         1000       
   Water     28.9            900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.27e+003 hr

    Click to predict properties on the Chemicalize site


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