ChemSpider 2D Image | 6-(Heptadecyloxy)-1-hydroxy-2-naphthoic acid | C28H42O4

6-(Heptadecyloxy)-1-hydroxy-2-naphthoic acid

  • Molecular FormulaC28H42O4
  • Average mass442.631 Da
  • Monoisotopic mass442.308319 Da
  • ChemSpider ID2711901

More details:

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

2-Naphthalenecarboxylic acid, 6-(heptadecyloxy)-1-hydroxy- [ACD/Index Name]
6-(Heptadecyloxy)-1-hydroxy-2-naphthoesäure [German] [ACD/IUPAC Name]
6-(Heptadecyloxy)-1-hydroxy-2-naphthoic acid [ACD/IUPAC Name]
6-Heptadecyloxy-1-hydroxy-naphthalene-2-carboxylic acid
Acide 6-(heptadécyloxy)-1-hydroxy-2-naphtoïque [French] [ACD/IUPAC Name]
MFCD00225403 [MDL number]
314755-27-6 [RN]
6-(heptadecyloxy)-1-hydroxynaphthalene-2-carboxylic acid
6-heptadecoxy-1-hydroxynaphthalene-2-carboxylic acid
AC1MRMBM
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 573.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.4±3.0 kJ/mol
    Flash Point: 180.8±20.8 °C
    Index of Refraction: 1.545
    Molar Refractivity: 133.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 18
    #Rule of 5 Violations: 1
    ACD/LogP: 11.51
    ACD/LogD (pH 5.5): 8.55
    ACD/BCF (pH 5.5): 514556.34
    ACD/KOC (pH 5.5): 93091.44
    ACD/LogD (pH 7.4): 7.76
    ACD/BCF (pH 7.4): 82489.02
    ACD/KOC (pH 7.4): 14923.58
    Polar Surface Area: 67 Å2
    Polarizability: 53.0±0.5 10-24cm3
    Surface Tension: 42.9±3.0 dyne/cm
    Molar Volume: 422.6±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) =  11.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.58E-014  (Modified Grain method)
    Subcooled liquid VP: 1.64E-011 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):  1.256e-006
       log Kow used: 11.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4264e-007 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Salicylic Acid-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.63E-009  atm-m3/mole
   Group Method:   7.56E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.588E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.36  (KowWin est)
  Log Kaw used:  -6.506  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.866
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0698
   Biowin2 (Non-Linear Model)     :   0.9844
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6055  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6027  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8639
   Biowin6 (MITI Non-Linear Model):   0.8168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9018
 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):  2.19E-009 Pa (1.64E-011 mm Hg)
  Log Koa (Koawin est  ): 17.866
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E+003 
       Octanol/air (Koa) model:  1.8E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.1095 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.233 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.467E+006
      Log Koc:  6.540 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 11.36 (estimated)

 Volatilization from Water:
    Henry LC:  7.63E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.614E+005  hours   (6727 days)
    Half-Life from Model Lake : 1.761E+006  hours   (7.339E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0325          2.46         1000       
   Water     1.86            900          1000       
   Soil      29.4            1.8e+003     1000       
   Sediment  68.7            8.1e+003     0          
     Persistence Time: 3.19e+003 hr

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