ChemSpider 2D Image | Hexyl nicotinate | C12H17NO2

Hexyl nicotinate

  • Molecular FormulaC12H17NO2
  • Average mass207.269 Da
  • Monoisotopic mass207.125931 Da
  • ChemSpider ID81434

More details:

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

23597-82-2 [RN]
245-767-4 [EINECS]
3-Pyridinecarboxylic acid, hexyl ester [ACD/Index Name]
Hexyl 3-pyridinecarboxylate
Hexyl nicotinate [ACD/IUPAC Name]
hexyl pyridine-3-carboxylate
Hexyl-nicotinat [German] [ACD/IUPAC Name]
MFCD00023587 [MDL number]
n-Hexyl nicotinate
Nicotinate d'hexyle [French] [ACD/IUPAC Name]
More...

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

BN07PB44IV [DBID]
AI3-15769 [DBID]
NCIOpen2_003630 [DBID]
NSC 72758 [DBID]
NSC72758 [DBID]
UNII:BN07PB44IV [DBID]
UNII-BN07PB44IV [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1551 (estimated with error: 89) NIST Spectra mainlib_230930, replib_73452, replib_299857

    • Retention Index (Linear):

      1593 (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: 23597822; 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, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 329.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.2±3.0 kJ/mol
Flash Point: 127.8±19.8 °C
Index of Refraction: 1.496
Molar Refractivity: 59.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 295.33
ACD/KOC (pH 5.5): 2038.06
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 296.83
ACD/KOC (pH 7.4): 2048.45
Polar Surface Area: 39 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 203.1±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) =  3.10
    Log Kow (Exper. database match) =  3.51
       Exper. Ref:  Houk,J & Guy,RH (1988)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000995  (Modified Grain method)
    BP  (exp database):  147 @ 2 mm Hg deg C
    Subcooled liquid VP: 0.00293 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):  40.37
       log Kow used: 3.51 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  460 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2004.9 mg/L
    Wat Sol (Exper. database match) =  460.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-007  atm-m3/mole
   Group Method:   1.09E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.722E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (exp database)
  Log Kaw used:  -5.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.627
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7769
   Biowin2 (Non-Linear Model)     :   0.9873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9655  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0280  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6861
   Biowin6 (MITI Non-Linear Model):   0.7642
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9999
 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):  0.391 Pa (0.00293 mm Hg)
  Log Koa (Koawin est  ): 8.627
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.68E-006 
       Octanol/air (Koa) model:  0.000104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000277 
       Mackay model           :  0.000614 
       Octanol/air (Koa) model:  0.00825 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5130 E-12 cm3/molecule-sec
      Half-Life =     1.424 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.084 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000446 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1655
      Log Koc:  3.219 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.003 (BCF = 100.6)
       log Kow used: 3.51 (expkow database)

 Volatilization from Water:
    Henry LC:  1.09E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7735  hours   (322.3 days)
    Half-Life from Model Lake :  8.45E+004  hours   (3521 days)

 Removal In Wastewater Treatment:
    Total removal:              13.27  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.07  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               34.2         1000       
   Water     19.7            360          1000       
   Soil      78.4            720          1000       
   Sediment  0.893           3.24e+003    0          
     Persistence Time: 611 hr

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