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ChemSpider 2D Image | Ethyl 1-methyl-3-phenyl-1H-pyrazole-5-carboxylate | C13H14N2O2

Ethyl 1-methyl-3-phenyl-1H-pyrazole-5-carboxylate

  • Molecular FormulaC13H14N2O2
  • Average mass230.262 Da
  • Monoisotopic mass230.105530 Da
  • ChemSpider ID3378136

More details:






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

1H-Pyrazole-5-carboxylic acid, 1-methyl-3-phenyl-, ethyl ester [ACD/Index Name]
1-Méthyl-3-phényl-1H-pyrazole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 1-methyl-3-phenyl-1H-pyrazole-5-carboxylate [ACD/IUPAC Name]
Ethyl-1-methyl-3-phenyl-1H-pyrazol-5-carboxylat [German] [ACD/IUPAC Name]
1-[5-(Ethoxycarbonyl)-1-methyl-1H-pyrazol-3-yl]benzene
10250-63-2 [RN]
1H-Pyrazole-5-carboxylicacid, 1-methyl-3-phenyl-, ethyl ester
1H-Pyrazole-5-carboxylicacid,1-methyl-3-phenyl-,ethyl ester
5-(Ethoxycarbonyl)-1-methyl-3-phenyl-1H-pyrazole
5-(Ethoxycarbonyl)-1-methyl-3-phenyl-1H-pyrazole, 1-[5-(Ethoxycarbonyl)-1-methyl-1H-pyrazol-3-yl]benzene
More...

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

ZINC02520656 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 380.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.9±3.0 kJ/mol
Flash Point: 184.0±24.6 °C
Index of Refraction: 1.568
Molar Refractivity: 66.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 50.59
ACD/KOC (pH 5.5): 577.25
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 50.59
ACD/KOC (pH 7.4): 577.25
Polar Surface Area: 44 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 40.4±7.0 dyne/cm
Molar Volume: 202.4±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000109 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):  151.1
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  355.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.17E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.527E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -5.675  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9402
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8525  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7494  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4704
   Biowin6 (MITI Non-Linear Model):   0.3807
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5204
 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):  0.0145 Pa (0.000109 mm Hg)
  Log Koa (Koawin est  ): 8.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000206 
       Octanol/air (Koa) model:  5.82E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0074 
       Mackay model           :  0.0162 
       Octanol/air (Koa) model:  0.00464 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.3196 E-12 cm3/molecule-sec
      Half-Life =     0.554 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.644 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  524.8
      Log Koc:  2.720 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.376 (BCF = 23.77)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  5.17E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.719E+004  hours   (716.1 days)
    Half-Life from Model Lake : 1.876E+005  hours   (7817 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       0.507           13.3         1000       
   Water     21.4            360          1000       
   Soil      77.8            720          1000       
   Sediment  0.209           3.24e+003    0          
     Persistence Time: 591 hr




                    

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