ChemSpider 2D Image | ethyl 4-(pyridine-3-amido)benzoate | C15H14N2O3

ethyl 4-(pyridine-3-amido)benzoate

  • Molecular FormulaC15H14N2O3
  • Average mass270.283 Da
  • Monoisotopic mass270.100433 Da
  • ChemSpider ID246481

More details:

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

4-[(3-Pyridinylcarbonyl)amino]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(3-pyridinylcarbonyl)amino]-, ethyl ester [ACD/Index Name]
ethyl 4-(pyridine-3-amido)benzoate
Ethyl 4-[(3-pyridinylcarbonyl)amino]benzoate [ACD/IUPAC Name]
ethyl 4-[(pyridin-3-ylcarbonyl)amino]benzoate
Ethyl-4-[(3-pyridinylcarbonyl)amino]benzoat [German] [ACD/IUPAC Name]
26321-06-2 [RN]
26449-59-2 [RN]
4-[(Pyridine-3-carbonyl)-amino]-benzoic acid ethyl ester
AC1L5R8O
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00541406 [DBID]
NSC131186 [DBID]
ZINC00045243 [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: 358.3±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.4±3.0 kJ/mol
    Flash Point: 170.5±22.3 °C
    Index of Refraction: 1.615
    Molar Refractivity: 75.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.67
    ACD/LogD (pH 5.5): 2.19
    ACD/BCF (pH 5.5): 27.15
    ACD/KOC (pH 5.5): 369.18
    ACD/LogD (pH 7.4): 2.19
    ACD/BCF (pH 7.4): 27.28
    ACD/KOC (pH 7.4): 371.00
    Polar Surface Area: 68 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 54.1±3.0 dyne/cm
    Molar Volume: 215.9±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-008  (Modified Grain method)
    Subcooled liquid VP: 6.57E-007 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):  225.5
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4191.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.098E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -12.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.482
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8486
   Biowin2 (Non-Linear Model)     :   0.9867
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4737  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8734  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4605
   Biowin6 (MITI Non-Linear Model):   0.2699
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2641
 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):  8.76E-005 Pa (6.57E-007 mm Hg)
  Log Koa (Koawin est  ): 14.482
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0342 
       Octanol/air (Koa) model:  74.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.553 
       Mackay model           :  0.733 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.0128 E-12 cm3/molecule-sec
      Half-Life =     1.779 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.346 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.643 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  313.8
      Log Koc:  2.497 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.559E-002  L/mol-sec
  Kb Half-Life at pH 8:     144.305  days   
  Kb Half-Life at pH 7:       3.951  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.019 (BCF = 10.46)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.026E+010  hours   (2.928E+009 days)
    Half-Life from Model Lake : 7.665E+011  hours   (3.194E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       3.28e-007       42.7         1000       
   Water     19.3            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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