ChemSpider 2D Image | 3-(3,5-dimethylpyrazol-1-yl)benzoic acid | C12H12N2O2

3-(3,5-dimethylpyrazol-1-yl)benzoic acid

  • Molecular FormulaC12H12N2O2
  • Average mass216.236 Da
  • Monoisotopic mass216.089874 Da
  • ChemSpider ID532228

More details:

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

3-(3,5-Dimethyl-1H-pyrazol-1-yl)benzoesäure [German] [ACD/IUPAC Name]
3-(3,5-Dimethyl-1H-pyrazol-1-yl)benzoic acid [ACD/IUPAC Name]
3-(3,5-dimethylpyrazol-1-yl)benzoic acid
3-(3,5-Dimethyl-pyrazol-1-yl)-benzoic acid
312531-88-7 [RN]
Acide 3-(3,5-diméthyl-1H-pyrazol-1-yl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-(3,5-dimethyl-1H-pyrazol-1-yl)- [ACD/Index Name]
[312531-88-7] [RN]
2-(Dibenzo[b,d]furan-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
3-(3,5-Dimethyl-1H-pyrazol-1-yl)benzoicacid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01422142 [DBID]
BAS 01939927 [DBID]
CCRIS 4693 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 400.4±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 196.0±25.4 °C
Index of Refraction: 1.606
Molar Refractivity: 61.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 1.78
ACD/KOC (pH 5.5): 18.73
ACD/LogD (pH 7.4): -0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 55 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 44.8±7.0 dyne/cm
Molar Volume: 177.1±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-006  (Modified Grain method)
    Subcooled liquid VP: 2.61E-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):  146.8
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  163.03 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 :   3.29E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.675E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -10.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9308
   Biowin2 (Non-Linear Model)     :   0.9711
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6595  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4064  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5698
   Biowin6 (MITI Non-Linear Model):   0.4858
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1190
 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):  0.00348 Pa (2.61E-005 mm Hg)
  Log Koa (Koawin est  ): 13.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000862 
       Octanol/air (Koa) model:  11.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0302 
       Mackay model           :  0.0645 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.7920 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0474 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  86.15
      Log Koc:  1.935 

 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:  3.29E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.617E+009  hours   (1.09E+008 days)
    Half-Life from Model Lake : 2.855E+010  hours   (1.189E+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       2.68e-006       1.28         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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