ChemSpider 2D Image | Ethyl 3-(thien-2-yl)pyrazole-5-carboxylate | C10H10N2O2S

Ethyl 3-(thien-2-yl)pyrazole-5-carboxylate

  • Molecular FormulaC10H10N2O2S
  • Average mass222.264 Da
  • Monoisotopic mass222.046295 Da
  • ChemSpider ID2018144

More details:

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

121195-03-7 [RN]
1H-Pyrazole-3-carboxylic acid, 5-(2-thienyl)-, ethyl ester [ACD/Index Name]
1H-Pyrazole-5-carboxylic acid, 3-(2-thienyl)-, ethyl ester
5-(2-Thiényl)-1H-pyrazole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
ETHYL 3-(2-THIENYL)-1H-PYRAZOLE-5-CARBOXYLATE
Ethyl 3-(thien-2-yl)pyrazole-5-carboxylate
Ethyl 5-(2-thienyl)-1H-pyrazole-3-carboxylate [ACD/IUPAC Name]
Ethyl 5-thien-2-yl-1H-pyrazole-3-carboxylate
Ethyl-5-(2-thienyl)-1H-pyrazol-3-carboxylat [German] [ACD/IUPAC Name]
[121195-03-7] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
Maybridge1_008811 [DBID]
ZINC00123198 [DBID]
ZINC04277673 [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: 430.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.5±3.0 kJ/mol
    Flash Point: 213.9±25.9 °C
    Index of Refraction: 1.599
    Molar Refractivity: 58.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.34
    ACD/LogD (pH 5.5): 2.36
    ACD/BCF (pH 5.5): 36.69
    ACD/KOC (pH 5.5): 458.70
    ACD/LogD (pH 7.4): 2.36
    ACD/BCF (pH 7.4): 36.65
    ACD/KOC (pH 7.4): 458.16
    Polar Surface Area: 83 Å2
    Polarizability: 23.1±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 170.1±3.0 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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.48E-007  (Modified Grain method)
    Subcooled liquid VP: 1.51E-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):  696.9
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1793.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.978E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -7.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8159
   Biowin2 (Non-Linear Model)     :   0.9808
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8482  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7560  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4773
   Biowin6 (MITI Non-Linear Model):   0.3740
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5726
 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):  0.00201 Pa (1.51E-005 mm Hg)
  Log Koa (Koawin est  ): 9.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00149 
       Octanol/air (Koa) model:  0.000425 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0511 
       Mackay model           :  0.107 
       Octanol/air (Koa) model:  0.0329 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.3521 E-12 cm3/molecule-sec
      Half-Life =     0.331 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.967 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0788 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  172.1
      Log Koc:  2.236 

 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 = 0.816 (BCF = 6.549)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.613E+005  hours   (2.755E+004 days)
    Half-Life from Model Lake : 7.214E+006  hours   (3.006E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.0262          7.93         1000       
   Water     23.4            360          1000       
   Soil      76.5            720          1000       
   Sediment  0.08            3.24e+003    0          
     Persistence Time: 691 hr

    Click to predict properties on the Chemicalize site


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