ChemSpider 2D Image | Nicotinic acid, dodecyl ester | C18H29NO2

Nicotinic acid, dodecyl ester

  • Molecular FormulaC18H29NO2
  • Average mass291.428 Da
  • Monoisotopic mass291.219818 Da
  • ChemSpider ID220654

More details:

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

Dodecyl-nicotinat [German] [ACD/IUPAC Name]
Nicotinic acid, dodecyl ester
3612-78-0 [RN]
3-Pyridinecarboxylic acid, dodecyl ester
5454-65-9 [RN]
Dodecyl nicotinate
DODECYL PYRIDINE-3-CARBOXYLATE
nicotinic acid dodecyl ester
Nicotinic acid,dodecyl ester

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

NCIOpen2_003826 [DBID]
NSC72785 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 382.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.1±3.0 kJ/mol
Flash Point: 185.4±20.4 °C
Index of Refraction: 1.488
Molar Refractivity: 87.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.73
ACD/LogD (pH 5.5): 6.72
ACD/BCF (pH 5.5): 74609.59
ACD/KOC (pH 5.5): 106886.43
ACD/LogD (pH 7.4): 6.72
ACD/BCF (pH 7.4): 74971.06
ACD/KOC (pH 7.4): 107404.28
Polar Surface Area: 39 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 302.1±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) =  6.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.18E-006  (Modified Grain method)
    Subcooled liquid VP: 4.66E-005 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):  0.09532
       log Kow used: 6.04 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  150 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6904 mg/L
    Wat Sol (Exper. database match) =  150.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-006  atm-m3/mole
   Group Method:   8.68E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.084E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.04  (KowWin est)
  Log Kaw used:  -4.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.416
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7368
   Biowin2 (Non-Linear Model)     :   0.9591
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7795  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9066  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7322
   Biowin6 (MITI Non-Linear Model):   0.7897
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1559
 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):  0.00621 Pa (4.66E-005 mm Hg)
  Log Koa (Koawin est  ): 10.416
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000483 
       Octanol/air (Koa) model:  0.0064 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0171 
       Mackay model           :  0.0372 
       Octanol/air (Koa) model:  0.339 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.9913 E-12 cm3/molecule-sec
      Half-Life =     0.669 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.026 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0272 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.514E+004
      Log Koc:  4.814 

 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 = 2.452 (BCF = 283.3)
       log Kow used: 6.04 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1153  hours   (48.05 days)
    Half-Life from Model Lake : 1.272E+004  hours   (530.2 days)

 Removal In Wastewater Treatment:
    Total removal:              92.32  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.55  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       0.587           16.1         1000       
   Water     7.2             360          1000       
   Soil      36.9            720          1000       
   Sediment  55.4            3.24e+003    0          
     Persistence Time: 993 hr

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