ChemSpider 2D Image | MFCD04967757 | C10H12N4O2

MFCD04967757

  • Molecular FormulaC10H12N4O2
  • Average mass220.228 Da
  • Monoisotopic mass220.096024 Da
  • ChemSpider ID5380263

More details:

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

1-(3,5-dimethyl-pyrazol-1-ylmethyl)-1 h-pyrazole-3-carboxylic acid
1-[(3,5-Dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazol-3-carbonsäure [German] [ACD/IUPAC Name]
1-[(3,5-Dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carboxylic acid [ACD/IUPAC Name]
1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxylic Acid
1004192-86-2 [RN]
1H-Pyrazole-3-carboxylic acid, 1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]- [ACD/Index Name]
Acide 1-[(3,5-diméthyl-1H-pyrazol-1-yl)méthyl]-1H-pyrazole-3-carboxylique [French] [ACD/IUPAC Name]
MFCD04967757
1-((3,5-Dimethyl-1H-pyrazol-1-yl)methyl)-1H-pyrazole-3-carboxylic acid
1-(3,5-Dimethyl-pyrazol-1-ylmethyl)-1 H -pyrazole-
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 441.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.7±3.0 kJ/mol
    Flash Point: 220.9±27.3 °C
    Index of Refraction: 1.655
    Molar Refractivity: 58.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.65
    ACD/LogD (pH 5.5): -0.13
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.43
    ACD/LogD (pH 7.4): -1.61
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 73 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 54.0±7.0 dyne/cm
    Molar Volume: 160.4±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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-006  (Modified Grain method)
    Subcooled liquid VP: 2.51E-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):  2389
       log Kow used: 1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8869 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 :   2.06E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.371E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -10.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9289
   Biowin2 (Non-Linear Model)     :   0.9695
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6507  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4007  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5909
   Biowin6 (MITI Non-Linear Model):   0.5043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0978
 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):  0.00335 Pa (2.51E-005 mm Hg)
  Log Koa (Koawin est  ): 11.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000896 
       Octanol/air (Koa) model:  0.0668 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0314 
       Mackay model           :  0.0669 
       Octanol/air (Koa) model:  0.842 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.7260 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0491 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.218E+008  hours   (1.757E+007 days)
    Half-Life from Model Lake : 4.601E+009  hours   (1.917E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       2.56e-005       1.27         1000       
   Water     35.5            900          1000       
   Soil      64.4            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

    Click to predict properties on the Chemicalize site


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