ChemSpider 2D Image | 1-phenyl-3-carbethoxy-5-pyrazolone | C12H12N2O3

1-phenyl-3-carbethoxy-5-pyrazolone

  • Molecular FormulaC12H12N2O3
  • Average mass232.235 Da
  • Monoisotopic mass232.084793 Da
  • ChemSpider ID60003

More details:

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

1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-phenyl-, ethyl ester [ACD/Index Name]
1-phenyl-3-carbethoxy-5-pyrazolone
201-899-4 [EINECS]
2-Pyrazoline-3-carboxylic acid, 5-oxo-1-phenyl-, ethyl ester
2-Pyrazoline-3-carboxylic acid, 5-oxo-1-phenyl-, ethyl ester (8CI)
5-Oxo-1-phényl-4,5-dihydro-1H-pyrazole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Oxo-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylic acid ethyl ester
89-33-8 [RN]
ethyl 5-oxo-1-phenyl-2-pyrazoline-3-carboxylate
Ethyl 5-oxo-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

87C344GV0D [DBID]
BAS 00613360 [DBID]
NSC 49150 [DBID]
NSC49150 [DBID]
NSC57876 [DBID]
UNII:87C344GV0D [DBID]
ZINC00341984 [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: 335.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.8±3.0 kJ/mol
Flash Point: 156.6±23.2 °C
Index of Refraction: 1.595
Molar Refractivity: 62.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.03
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 7.04
ACD/KOC (pH 5.5): 140.77
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 7.04
ACD/KOC (pH 7.4): 140.77
Polar Surface Area: 59 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 47.7±7.0 dyne/cm
Molar Volume: 184.5±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-006  (Modified Grain method)
    Subcooled liquid VP: 2.42E-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):  473.7
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  579.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.28E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.999E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -6.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.857
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9393
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8482  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7465  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4756
   Biowin6 (MITI Non-Linear Model):   0.3902
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5754
 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):  0.00323 Pa (2.42E-005 mm Hg)
  Log Koa (Koawin est  ): 8.857
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00093 
       Octanol/air (Koa) model:  0.000177 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0325 
       Mackay model           :  0.0692 
       Octanol/air (Koa) model:  0.0139 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.6296 E-12 cm3/molecule-sec
      Half-Life =     0.731 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.773 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0509 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  125
      Log Koc:  2.097 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.843E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.759  years  
  Kb Half-Life at pH 7:      37.592  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.919 (BCF = 8.3)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.28E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.085E+005  hours   (8686 days)
    Half-Life from Model Lake : 2.274E+006  hours   (9.476E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       0.0795          17.5         1000       
   Water     22.2            360          1000       
   Soil      77.7            720          1000       
   Sediment  0.0877          3.24e+003    0          
     Persistence Time: 697 hr

Click to predict properties on the Chemicalize site


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