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ChemSpider 2D Image | Methyl 2-{[4-(hydroxymethyl)-1-methyl-3-phenyl-1H-pyrazol-5-yl]sulfanyl}benzoate | C19H18N2O3S

Methyl 2-{[4-(hydroxymethyl)-1-methyl-3-phenyl-1H-pyrazol-5-yl]sulfanyl}benzoate

  • Molecular FormulaC19H18N2O3S
  • Average mass354.423 Da
  • Monoisotopic mass354.103821 Da
  • ChemSpider ID2044452

More details:

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

2-{[4-(Hydroxyméthyl)-1-méthyl-3-phényl-1H-pyrazol-5-yl]sulfanyl}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[4-(hydroxymethyl)-1-methyl-3-phenyl-1H-pyrazol-5-yl]thio]-, methyl ester [ACD/Index Name]
Methyl 2-{[4-(hydroxymethyl)-1-methyl-3-phenyl-1H-pyrazol-5-yl]sulfanyl}benzoate [ACD/IUPAC Name]
Methyl-2-{[4-(hydroxymethyl)-1-methyl-3-phenyl-1H-pyrazol-5-yl]sulfanyl}benzoat [German] [ACD/IUPAC Name]
318234-06-9 [RN]
methyl 2-((4-(hydroxymethyl)-1-methyl-3-phenyl-1H-pyrazol-5-yl)thio)benzoate
Methyl 2-{[4-(hydroxymethyl)-1-methyl-3-phenyl-1H-pyrazol-5-yl]sulfanyl}benzenecarboxylate
METHYL 2-{[4-(HYDROXYMETHYL)-2-METHYL-5-PHENYLPYRAZOL-3-YL]SULFANYL}BENZOATE
methylhydroxymethylmethylphenylpyrazolylsulfanylbenzenecarboxylate
MFCD00244909 [MDL number]

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

Bionet1_001717 [DBID]
ZINC02561483 [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: 531.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.0±3.0 kJ/mol
    Flash Point: 275.4±30.1 °C
    Index of Refraction: 1.627
    Molar Refractivity: 100.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.60
    ACD/LogD (pH 5.5): 3.66
    ACD/BCF (pH 5.5): 359.05
    ACD/KOC (pH 5.5): 2347.37
    ACD/LogD (pH 7.4): 3.66
    ACD/BCF (pH 7.4): 359.05
    ACD/KOC (pH 7.4): 2347.39
    Polar Surface Area: 90 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 47.9±7.0 dyne/cm
    Molar Volume: 282.2±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.73E-013  (Modified Grain method)
    Subcooled liquid VP: 6.81E-011 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):  5.054
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.221 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.16E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.287E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -12.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.017
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0398
   Biowin2 (Non-Linear Model)     :   0.9931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7381  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6997  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1817
   Biowin6 (MITI Non-Linear Model):   0.0370
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3335
 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):  9.08E-009 Pa (6.81E-011 mm Hg)
  Log Koa (Koawin est  ): 16.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  330 
       Octanol/air (Koa) model:  2.55E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.1886 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.720 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1956
      Log Koc:  3.291 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.411 (BCF = 25.74)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  9.16E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.203E+011  hours   (5.014E+009 days)
    Half-Life from Model Lake : 1.313E+012  hours   (5.47E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       0.00126         5.44         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.03            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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