ChemSpider 2D Image | 4-[(11-Hydroxyundecyl)oxy]benzoic acid | C18H28O4

4-[(11-Hydroxyundecyl)oxy]benzoic acid

  • Molecular FormulaC18H28O4
  • Average mass308.413 Da
  • Monoisotopic mass308.198761 Da
  • ChemSpider ID14134574

More details:






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

4-[(11-Hydroxyundecyl)oxy]benzoesäure [German] [ACD/IUPAC Name]
4-[(11-Hydroxyundecyl)oxy]benzoic acid [ACD/IUPAC Name]
Acide 4-[(11-hydroxyundécyl)oxy]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(11-hydroxyundecyl)oxy]- [ACD/Index Name]
4-(11'-hydroxyundecyloxy)benzoic acid
4-(11-hydroxyundecyloxy)benzoic acid
59100-59-3 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 462.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 160.0±13.9 °C
Index of Refraction: 1.520
Molar Refractivity: 87.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 5.27
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 184.80
ACD/KOC (pH 5.5): 729.98
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 4.02
ACD/KOC (pH 7.4): 15.88
Polar Surface Area: 67 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 288.5±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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-010  (Modified Grain method)
    Subcooled liquid VP: 5.27E-009 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):  0.8649
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44172 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 :   3.99E-012  atm-m3/mole
   Group Method:   1.28E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.912E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -9.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0682
   Biowin2 (Non-Linear Model)     :   0.9881
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7073  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6171  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1044
   Biowin6 (MITI Non-Linear Model):   0.9734
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3166
 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):  7.03E-007 Pa (5.27E-009 mm Hg)
  Log Koa (Koawin est  ): 15.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.27 
       Octanol/air (Koa) model:  378 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.9763 E-12 cm3/molecule-sec
      Half-Life =     0.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.670 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  262.1
      Log Koc:  2.419 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.033E+007  hours   (3.347E+006 days)
    Half-Life from Model Lake : 8.763E+008  hours   (3.651E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              86.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.15  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       0.0124          7.34         1000       
   Water     6.14            900          1000       
   Soil      61.5            1.8e+003     1000       
   Sediment  32.3            8.1e+003     0          
     Persistence Time: 2.55e+003 hr




                    

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