ChemSpider 2D Image | 6-(Dodecyloxy)nicotinic acid | C18H29NO3

6-(Dodecyloxy)nicotinic acid

  • Molecular FormulaC18H29NO3
  • Average mass307.428 Da
  • Monoisotopic mass307.214752 Da
  • ChemSpider ID2873224

More details:






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

3-Pyridinecarboxylic acid, 6-(dodecyloxy)- [ACD/Index Name]
6-(Dodecyloxy)nicotinic acid [ACD/IUPAC Name]
6-(Dodecyloxy)nicotinsäure [German] [ACD/IUPAC Name]
Acide 6-(dodécyloxy)nicotinique [French] [ACD/IUPAC Name]
6-(dodecyloxy)pyridine-3-carboxylic acid
79785-59-4 [RN]
MFCD01814866 [MDL number]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 431.1±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.4±3.0 kJ/mol
    Flash Point: 214.5±23.2 °C
    Index of Refraction: 1.503
    Molar Refractivity: 88.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 1
    ACD/LogP: 6.74
    ACD/LogD (pH 5.5): 4.62
    ACD/BCF (pH 5.5): 736.38
    ACD/KOC (pH 5.5): 1274.86
    ACD/LogD (pH 7.4): 3.31
    ACD/BCF (pH 7.4): 36.46
    ACD/KOC (pH 7.4): 63.12
    Polar Surface Area: 59 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 40.3±3.0 dyne/cm
    Molar Volume: 300.8±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) =  6.62
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  425.67  (Adapted Stein & Brown method)
        Melting Pt (deg C):  170.46  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.15E-008  (Modified Grain method)
        Subcooled liquid VP: 1.96E-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):  0.02448
           log Kow used: 6.62 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.014081 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.73E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.016E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.62  (KowWin est)
      Log Kaw used:  -7.150  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.770
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8638
       Biowin2 (Non-Linear Model)     :   0.9712
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6337  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7394  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.9049
       Biowin6 (MITI Non-Linear Model):   0.8872
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.5230
     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):  0.000261 Pa (1.96E-006 mm Hg)
      Log Koa (Koawin est  ): 13.770
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0115 
           Octanol/air (Koa) model:  14.5 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.293 
           Mackay model           :  0.479 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  25.6801 E-12 cm3/molecule-sec
          Half-Life =     0.417 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.998 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.386 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  8666
          Log Koc:  3.938 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
        Rate constants can NOT be estimated for this structure!
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.750 (BCF = 56.23)
           log Kow used: 6.62 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.73E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.934E+005  hours   (2.473E+004 days)
        Half-Life from Model Lake : 6.474E+006  hours   (2.697E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              93.58  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    92.80  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       0.00867         10           1000       
       Water     2.08            900          1000       
       Soil      41.7            1.8e+003     1000       
       Sediment  56.2            8.1e+003     0          
         Persistence Time: 3.79e+003 hr
    
    
    
    
                        

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