ChemSpider 2D Image | Ethyl 1-methyl-3-ethyl-4-chloro-5-pyrazolecarboxylate | C9H13ClN2O2

Ethyl 1-methyl-3-ethyl-4-chloro-5-pyrazolecarboxylate

  • Molecular FormulaC9H13ClN2O2
  • Average mass216.665 Da
  • Monoisotopic mass216.066559 Da
  • ChemSpider ID14587015

More details:

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

124800-34-6 [RN]
1H-Pyrazole-5-carboxylic acid, 4-chloro-3-ethyl-1-methyl-, ethyl ester [ACD/Index Name]
4-Chloro-3-éthyl-1-méthyl-1H-pyrazole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 1-methyl-3-ethyl-4-chloro-5-pyrazolecarboxylate
Ethyl 4-chloro-3-ethyl-1-methyl-1H-pyrazole-5-carboxylate [ACD/IUPAC Name]
Ethyl-4-chlor-3-ethyl-1-methyl-1H-pyrazol-5-carboxylat [German] [ACD/IUPAC Name]
[128537-47-3] [RN]
1-(4-methoxyphenyl)cyclopropanecarboxylate;1-(4-Methoxyphenyl)cyclopropanecarboxylic Acid
128537-47-3 [RN]
4-Chloro-3-ethyl-1-methyl-1H-pyrazole-5-carboxylicacidethylester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 317.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.9±3.0 kJ/mol
Flash Point: 145.8±27.9 °C
Index of Refraction: 1.539
Molar Refractivity: 54.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.24
ACD/KOC (pH 5.5): 350.94
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.24
ACD/KOC (pH 7.4): 350.94
Polar Surface Area: 44 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 37.2±7.0 dyne/cm
Molar Volume: 174.9±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000924  (Modified Grain method)
    Subcooled liquid VP: 0.00342 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):  209.5
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1559.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.31E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.257E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -4.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6908
   Biowin2 (Non-Linear Model)     :   0.9291
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5791  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5302  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4124
   Biowin6 (MITI Non-Linear Model):   0.2425
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2711
 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):  0.456 Pa (0.00342 mm Hg)
  Log Koa (Koawin est  ): 7.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.58E-006 
       Octanol/air (Koa) model:  3.43E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000238 
       Mackay model           :  0.000526 
       Octanol/air (Koa) model:  0.000274 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.8990 E-12 cm3/molecule-sec
      Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.300 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000382 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  73.39
      Log Koc:  1.866 

 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 = 1.314 (BCF = 20.59)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  7.31E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1180  hours   (49.19 days)
    Half-Life from Model Lake :   1.3E+004  hours   (541.7 days)

 Removal In Wastewater Treatment:
    Total removal:               3.53  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.296           6.6          1000       
   Water     21.8            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  0.224           8.1e+003     0          
     Persistence Time: 975 hr

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