ChemSpider 2D Image | 4-(3,5-Dimethyl-pyrazol-1-ylmethyl)-benzoic acid | C13H14N2O2

4-(3,5-Dimethyl-pyrazol-1-ylmethyl)-benzoic acid

  • Molecular FormulaC13H14N2O2
  • Average mass230.262 Da
  • Monoisotopic mass230.105530 Da
  • ChemSpider ID534743

More details:

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

312531-87-6 [RN]
4-(3,5-Dimethyl-pyrazol-1-ylmethyl)-benzoic acid
4-[(3,5-Dimethyl-1H-pyrazol-1-yl)methyl]benzoesäure [German] [ACD/IUPAC Name]
4-[(3,5-Dimethyl-1H-pyrazol-1-yl)methyl]benzoic acid [ACD/IUPAC Name]
4-[(3,5-Dimethylpyrazol-1-yl)methyl]benzoic acid
Acide 4-[(3,5-diméthyl-1H-pyrazol-1-yl)méthyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]- [ACD/Index Name]
[312531-87-6] [RN]
4-((3,5-dimethyl-1H-pyrazol-1-yl)methyl)benzoic acid
4-(3,5-Dimethyl-pyrazol-1-ylmethyl)-benzoicacid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01821597 [DBID]
BAS 08301918 [DBID]
Enamine_001357 [DBID]
MLS000067374 [DBID]
SMR000124862 [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: 425.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 211.3±28.7 °C
Index of Refraction: 1.596
Molar Refractivity: 65.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 6.84
ACD/KOC (pH 5.5): 57.38
ACD/LogD (pH 7.4): 0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.63
Polar Surface Area: 55 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 43.7±7.0 dyne/cm
Molar Volume: 193.2±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.58E-007  (Modified Grain method)
    Subcooled liquid VP: 2.03E-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):  47.04
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.414 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 :   1.56E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.171E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -8.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9241
   Biowin2 (Non-Linear Model)     :   0.9650
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6285  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3862  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4724
   Biowin6 (MITI Non-Linear Model):   0.3574
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1264
 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):  0.00271 Pa (2.03E-005 mm Hg)
  Log Koa (Koawin est  ): 11.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00111 
       Octanol/air (Koa) model:  0.075 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0385 
       Mackay model           :  0.0814 
       Octanol/air (Koa) model:  0.857 

 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): 0.06 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  155.6
      Log Koc:  2.192 

 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: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.695E+006  hours   (2.373E+005 days)
    Half-Life from Model Lake : 6.213E+007  hours   (2.589E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       0.0012          1.27         1000       
   Water     12.1            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.536           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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