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ChemSpider 2D Image | Ethyl 2-phenylnicotinate | C14H13NO2

Ethyl 2-phenylnicotinate

  • Molecular FormulaC14H13NO2
  • Average mass227.258 Da
  • Monoisotopic mass227.094635 Da
  • ChemSpider ID9022210

More details:

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

144501-28-0 [RN]
2-Phénylnicotinate d'éthyle [French] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, 2-phenyl-, ethyl ester [ACD/Index Name]
Ethyl 2-phenylnicotinate [ACD/IUPAC Name]
ethyl 2-phenylpyridine-3-carboxylate
Ethyl-2-phenylnicotinat [German] [ACD/IUPAC Name]
[144501-28-0] [RN]
2-Phenylnicotinic acid ethyl ester
2-Phenyl-nicotinic acid ethyl ester
2-Phenylnicotinic Acid Ethyl Ester (en)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 359.5±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.5±3.0 kJ/mol
    Flash Point: 171.2±24.6 °C
    Index of Refraction: 1.559
    Molar Refractivity: 65.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.02
    ACD/LogD (pH 5.5): 2.80
    ACD/BCF (pH 5.5): 78.63
    ACD/KOC (pH 5.5): 791.28
    ACD/LogD (pH 7.4): 2.80
    ACD/BCF (pH 7.4): 78.70
    ACD/KOC (pH 7.4): 792.07
    Polar Surface Area: 39 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 43.4±3.0 dyne/cm
    Molar Volume: 202.3±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000124 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):  106.1
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1166.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-009  atm-m3/mole
   Group Method:   2.18E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.848E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -6.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7871
   Biowin2 (Non-Linear Model)     :   0.9824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6450  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7350  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4618
   Biowin6 (MITI Non-Linear Model):   0.3455
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0502
 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):  0.0165 Pa (0.000124 mm Hg)
  Log Koa (Koawin est  ): 9.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000181 
       Octanol/air (Koa) model:  0.00101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00651 
       Mackay model           :  0.0143 
       Octanol/air (Koa) model:  0.0745 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.2568 E-12 cm3/molecule-sec
      Half-Life =     2.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.416 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5514
      Log Koc:  3.741 

 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 = 1.529 (BCF = 33.81)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.049E+005  hours   (1.687E+004 days)
    Half-Life from Model Lake : 4.417E+006  hours   (1.84E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       0.0168          48.8         1000       
   Water     13.4            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.24            8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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