ChemSpider 2D Image | 2,5-Dimethylphenyl isonicotinate | C14H13NO2

2,5-Dimethylphenyl isonicotinate

  • Molecular FormulaC14H13NO2
  • Average mass227.258 Da
  • Monoisotopic mass227.094635 Da
  • ChemSpider ID717805

More details:

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

2,5-Dimethylphenyl isonicotinate [ACD/IUPAC Name]
2,5-Dimethylphenyl-isonicotinat [German] [ACD/IUPAC Name]
4-Pyridinecarboxylic acid, 2,5-dimethylphenyl ester [ACD/Index Name]
Isonicotinate de 2,5-diméthylphényle [French] [ACD/IUPAC Name]
(2,5-dimethylphenyl) pyridine-4-carboxylate
720670-03-1 [RN]
AC1LGHWP
AGN-PC-0JWKCQ
CHEMBL1456302
HMS2347F22
More...

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

AA-504/36955108 [DBID]
MLS000550524 [DBID]
SMR000113788 [DBID]
ZINC00338718 [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: 386.8±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.6±3.0 kJ/mol
    Flash Point: 187.8±24.6 °C
    Index of Refraction: 1.575
    Molar Refractivity: 65.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.25
    ACD/LogD (pH 5.5): 3.23
    ACD/BCF (pH 5.5): 166.98
    ACD/KOC (pH 5.5): 1356.15
    ACD/LogD (pH 7.4): 3.23
    ACD/BCF (pH 7.4): 167.36
    ACD/KOC (pH 7.4): 1359.25
    Polar Surface Area: 39 Å2
    Polarizability: 26.0±0.5 10-24cm3
    Surface Tension: 44.9±3.0 dyne/cm
    Molar Volume: 198.6±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.6E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000271 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):  95.04
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1198 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.447E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -6.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7683
   Biowin2 (Non-Linear Model)     :   0.9670
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4733  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5930  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4867
   Biowin6 (MITI Non-Linear Model):   0.3558
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2374
 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):  0.0361 Pa (0.000271 mm Hg)
  Log Koa (Koawin est  ): 9.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.3E-005 
       Octanol/air (Koa) model:  0.000261 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00299 
       Mackay model           :  0.0066 
       Octanol/air (Koa) model:  0.0205 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0448 E-12 cm3/molecule-sec
      Half-Life =     1.518 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.219 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00479 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4528
      Log Koc:  3.656 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.433E-001  L/mol-sec
  Kb Half-Life at pH 8:      23.366  days   
  Kb Half-Life at pH 7:     233.659  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.572 (BCF = 37.35)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.306E+004  hours   (1794 days)
    Half-Life from Model Lake : 4.698E+005  hours   (1.958E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       0.136           36.4         1000       
   Water     13.9            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.283           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement