ChemSpider 2D Image | Ethyl 1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylate | C16H15N3O2

Ethyl 1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylate

  • Molecular FormulaC16H15N3O2
  • Average mass281.309 Da
  • Monoisotopic mass281.116425 Da
  • ChemSpider ID2046549

More details:

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

1H-Pyrazole-4-carboxylic acid, 1-phenyl-5-(1H-pyrrol-1-yl)-, ethyl ester [ACD/Index Name]
1-Phényl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
94692-05-4 [RN]
Ethyl 1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylate [ACD/IUPAC Name]
Ethyl-1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-carboxylat [German] [ACD/IUPAC Name]
[94692-05-4] [RN]
1-phenyl-5-pyrrol-1-yl-pyrazole-4-carboxylic acid ethyl ester
ETHYL 1-PHENYL-5-(PYRROL-1-YL)PYRAZOLE-4-CARBOXYLATE
ethyl 1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxylate
ETHYL1-PHENYL-5-(1H-PYRROL-1-YL)-1H-PYRAZOLE-4-CARBOXYLATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Bionet2_001321 [DBID]
MLS000541013 [DBID]
SMR000126071 [DBID]
ZINC00166324 [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: 446.7±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.5±3.0 kJ/mol
    Flash Point: 224.0±24.6 °C
    Index of Refraction: 1.615
    Molar Refractivity: 81.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.91
    ACD/LogD (pH 5.5): 3.09
    ACD/BCF (pH 5.5): 131.61
    ACD/KOC (pH 5.5): 1144.47
    ACD/LogD (pH 7.4): 3.09
    ACD/BCF (pH 7.4): 131.61
    ACD/KOC (pH 7.4): 1144.47
    Polar Surface Area: 49 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 47.2±7.0 dyne/cm
    Molar Volume: 233.9±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-007  (Modified Grain method)
    Subcooled liquid VP: 3.25E-006 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):  64.14
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  138.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.02E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.810E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -13.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9159
   Biowin2 (Non-Linear Model)     :   0.9926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7397  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6757  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3510
   Biowin6 (MITI Non-Linear Model):   0.1826
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2182
 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):  0.000433 Pa (3.25E-006 mm Hg)
  Log Koa (Koawin est  ): 16.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00692 
       Octanol/air (Koa) model:  5.4E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.2 
       Mackay model           :  0.356 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.8615 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.062 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.278 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6775
      Log Koc:  3.831 

 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 = 1.455 (BCF = 28.51)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  7.02E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.399E+012  hours   (5.829E+010 days)
    Half-Life from Model Lake : 1.526E+013  hours   (6.358E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       7.24e-009       2.12         1000       
   Water     13.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.204           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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