ChemSpider 2D Image | 2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl isonicotinate | C15H12N2O5

2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl isonicotinate

  • Molecular FormulaC15H12N2O5
  • Average mass300.266 Da
  • Monoisotopic mass300.074615 Da
  • ChemSpider ID1766992

More details:

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

2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl isonicotinate [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl-isonicotinat [German] [ACD/IUPAC Name]
4-Pyridinecarboxylic acid, 2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl ester [ACD/Index Name]
Isonicotinate de 2-(1,3-benzodioxol-5-ylamino)-2-oxoéthyle [French] [ACD/IUPAC Name]

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

ZINC03248191 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 560.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 292.8±30.1 °C
Index of Refraction: 1.648
Molar Refractivity: 76.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 10.89
ACD/KOC (pH 5.5): 192.18
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.91
ACD/KOC (pH 7.4): 192.58
Polar Surface Area: 87 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 68.0±3.0 dyne/cm
Molar Volume: 209.2±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-009  (Modified Grain method)
    Subcooled liquid VP: 8.91E-008 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):  681
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4537 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.788E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -14.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.363
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0982
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2912  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9844  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7728
   Biowin6 (MITI Non-Linear Model):   0.7072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6751
 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):  1.19E-005 Pa (8.91E-008 mm Hg)
  Log Koa (Koawin est  ): 16.363
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.253 
       Octanol/air (Koa) model:  5.66E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.901 
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.8796 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.053 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.927 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  138.1
      Log Koc:  2.140 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.281E-002  L/mol-sec
  Kb Half-Life at pH 8:      86.434  days   
  Kb Half-Life at pH 7:       2.366  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.431 (BCF = 2.698)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.241E+013  hours   (1.351E+012 days)
    Half-Life from Model Lake : 3.536E+014  hours   (1.473E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       5.19e-009       2.11         1000       
   Water     33.5            900          1000       
   Soil      66.5            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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