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Found 1 result

Search term: TYBQVEHLLOHMLT (Found by InChIKey (skeleton match))

ChemSpider 2D Image | MFCD00059783 | C14H21NO2

MFCD00059783

  • Molecular FormulaC14H21NO2
  • Average mass235.322 Da
  • Monoisotopic mass235.157227 Da
  • ChemSpider ID87082

More details:






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

3-Pyridinecarboxylic acid, octyl ester [ACD/Index Name]
MFCD00059783
Nicotinate d'octyle [French] [ACD/IUPAC Name]
Nicotinic acid, octyl ester
Octyl nicotinate [ACD/IUPAC Name]
octyl pyridine-3-carboxylate
Octyl-nicotinat [German] [ACD/IUPAC Name]
[40975-41-5]
40975-41-5 [RN]
70136-02-6 [RN]
More...

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

AI3-17336 [DBID]
NSC75485 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1750 (estimated with error: 89) NIST Spectra mainlib_232823, replib_299859
    • Retention Index (Linear):

      1800 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: .19 mm; Column length: 30 m; Column type: Capillary; Description: 50 C to 120 C at 5 C/min; 120 C to 290 C at 12 C/min; CAS no: 40975415; Active phase: 5 % Phenyl methyl siloxane; Data type: Linear RI; Authors: Zaikin, V.G., Personal Communication: Retention indices measured during the period 2001 to 2003, 2003.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 321.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.3±3.0 kJ/mol
Flash Point: 148.0±20.4 °C
Index of Refraction: 1.492
Molar Refractivity: 68.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 2136.42
ACD/KOC (pH 5.5): 8401.77
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 2146.97
ACD/KOC (pH 7.4): 8443.26
Polar Surface Area: 39 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 236.1±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000162  (Modified Grain method)
    Subcooled liquid VP: 0.000642 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):  9.384
       log Kow used: 4.08 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  190 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  191.95 mg/L
    Wat Sol (Exper. database match) =  190.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.30E-007  atm-m3/mole
   Group Method:   2.18E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.346E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -4.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.950
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7636
   Biowin2 (Non-Linear Model)     :   0.9811
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9035  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9875  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7015
   Biowin6 (MITI Non-Linear Model):   0.7729
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0519
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0856 Pa (0.000642 mm Hg)
  Log Koa (Koawin est  ): 8.950
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.5E-005 
       Octanol/air (Koa) model:  0.000219 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00126 
       Mackay model           :  0.0028 
       Octanol/air (Koa) model:  0.0172 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.3391 E-12 cm3/molecule-sec
      Half-Life =     1.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.414 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00203 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5629
      Log Koc:  3.750 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.427E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.539  years  
  Kb Half-Life at pH 7:      15.388  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.440 (BCF = 27.52)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4122  hours   (171.7 days)
    Half-Life from Model Lake : 4.509E+004  hours   (1879 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.18            24.8         1000       
   Water     20.8            360          1000       
   Soil      74.9            720          1000       
   Sediment  3.15            3.24e+003    0          
     Persistence Time: 561 hr




                    

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