ChemSpider 2D Image | 3',5'-dimethyl-1'-(2-methylallyl)-1H,1'H-[3,4'-bipyrazole]-5-carboxylic acid | C13H16N4O2

3',5'-dimethyl-1'-(2-methylallyl)-1H,1'H-[3,4'-bipyrazole]-5-carboxylic acid

  • Molecular FormulaC13H16N4O2
  • Average mass260.292 Da
  • Monoisotopic mass260.127319 Da
  • ChemSpider ID2415126

More details:

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

[3,4'-Bi-1H-pyrazole]-5-carboxylic acid, 3',5'-dimethyl-1'-(2-methyl-2-propen-1-yl)- [ACD/Index Name]
3',5'-Dimethyl-1'-(2-methyl-2-propen-1-yl)-1H,1'H-3,4'-bipyrazol-5-carbonsäure [German] [ACD/IUPAC Name]
3',5'-Dimethyl-1'-(2-methyl-2-propen-1-yl)-1H,1'H-3,4'-bipyrazole-5-carboxylic acid [ACD/IUPAC Name]
3',5'-dimethyl-1'-(2-methylallyl)-1H,1'H-[3,4'-bipyrazole]-5-carboxylic acid
3',5'-dimethyl-1'-(2-methylprop-2-en-1-yl)-1'H,2H-[3,4'-bipyrazole]-5-carboxylic acid
3',5'-dimethyl-1'-(2-methylprop-2-en-1-yl)-2H-[3,4'-bipyrazole]-5-carboxylic acid
890624-75-6 [RN]
Acide 3',5'-diméthyl-1'-(2-méthyl-2-propén-1-yl)-1H,1'H-3,4'-bipyrazole-5-carboxylique [French] [ACD/IUPAC Name]
3',5'-Dimethyl-1'-(2-methyl-allyl)-1H,1'H-[3,4']bipyrazolyl-5-carboxylic acid
3',5'-Dimethyl-1'-(2-methyl-allyl)-1H,1'H-[3,4']-bipyrazolyl-5-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 12913464 [DBID]
MFCD07186520 [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: 487.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±3.0 kJ/mol
    Flash Point: 248.5±28.7 °C
    Index of Refraction: 1.629
    Molar Refractivity: 71.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.33
    ACD/LogD (pH 5.5): 0.44
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.82
    ACD/LogD (pH 7.4): -0.75
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 84 Å2
    Polarizability: 28.3±0.5 10-24cm3
    Surface Tension: 45.3±7.0 dyne/cm
    Molar Volume: 200.9±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-009  (Modified Grain method)
    Subcooled liquid VP: 1.87E-007 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):  83.44
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  280.24 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.186E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -11.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9098
   Biowin2 (Non-Linear Model)     :   0.9473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5621  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3429  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4681
   Biowin6 (MITI Non-Linear Model):   0.2136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0621
 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):  2.49E-005 Pa (1.87E-007 mm Hg)
  Log Koa (Koawin est  ): 13.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.12 
       Octanol/air (Koa) model:  18.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.813 
       Mackay model           :  0.906 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.3237 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.207 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.859 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.08
      Log Koc:  1.673 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.52E+009  hours   (1.883E+008 days)
    Half-Life from Model Lake : 4.931E+010  hours   (2.054E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       1.18e-005       2.18         1000       
   Water     13.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.204           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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