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ChemSpider 2D Image | Pentadecyl nicotinate | C21H35NO2

Pentadecyl nicotinate

  • Molecular FormulaC21H35NO2
  • Average mass333.508 Da
  • Monoisotopic mass333.266785 Da
  • ChemSpider ID463036

More details:






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

3-Pyridinecarboxylic acid, pentadecyl ester [ACD/Index Name]
Nicotinate de pentadécyle [French] [ACD/IUPAC Name]
Nicotinic acid, pentadecyl ester
Pentadecyl nicotinate [ACD/IUPAC Name]
Pentadecyl-nicotinat [German] [ACD/IUPAC Name]
124424-97-1 [RN]
Pentadecan-1-ol, nicotinate
PENTADECYL PYRIDINE-3-CARBOXYLATE

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

  • Gas Chromatography
    • Retention Index (Kovats):

      2446 (estimated with error: 89) NIST Spectra mainlib_299865, replib_336641
    • Retention Index (Linear):

      2538 (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: 124424971; 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: 0.9±0.1 g/cm3
Boiling Point: 425.7±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 211.2±21.2 °C
Index of Refraction: 1.486
Molar Refractivity: 101.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 8.32
ACD/LogD (pH 5.5): 8.48
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 971300.94
ACD/LogD (pH 7.4): 8.48
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 976005.69
Polar Surface Area: 39 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 351.6±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) =  7.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-007  (Modified Grain method)
    Subcooled liquid VP: 6.73E-006 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):  0.002973
       log Kow used: 7.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.04737 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-006  atm-m3/mole
   Group Method:   2.45E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.904E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.52  (KowWin est)
  Log Kaw used:  -4.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7168
   Biowin2 (Non-Linear Model)     :   0.9281
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6865  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8458  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7553
   Biowin6 (MITI Non-Linear Model):   0.8016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2338
 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):  0.000897 Pa (6.73E-006 mm Hg)
  Log Koa (Koawin est  ): 11.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00334 
       Octanol/air (Koa) model:  0.0828 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.108 
       Mackay model           :  0.211 
       Octanol/air (Koa) model:  0.869 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.2304 E-12 cm3/molecule-sec
      Half-Life =     0.529 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.345 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.159 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.087E+005
      Log Koc:  5.611 

 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 = 2.604 (BCF = 402.1)
       log Kow used: 7.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      438.3  hours   (18.26 days)
    Half-Life from Model Lake :       4934  hours   (205.6 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.152           12.7         1000       
   Water     1.95            900          1000       
   Soil      29.1            1.8e+003     1000       
   Sediment  68.8            8.1e+003     0          
     Persistence Time: 3.15e+003 hr




                    

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