ChemSpider 2D Image | 2-Hydroxy-6-(9-methyldecyl)benzoic acid | C18H28O3

2-Hydroxy-6-(9-methyldecyl)benzoic acid

  • Molecular FormulaC18H28O3
  • Average mass292.413 Da
  • Monoisotopic mass292.203857 Da
  • ChemSpider ID17256255

More details:

Featured data source
Natural Product Updates

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

2-Hydroxy-6-(9-methyldecyl)benzoesäure [German] [ACD/IUPAC Name]
2-Hydroxy-6-(9-methyldecyl)benzoic acid [ACD/IUPAC Name]
Acide 2-hydroxy-6-(9-méthyldécyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-hydroxy-6-(9-methyldecyl)- [ACD/Index Name]
salaceyin A

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

16098308 [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: 418.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.8±3.0 kJ/mol
Flash Point: 221.0±21.9 °C
Index of Refraction: 1.524
Molar Refractivity: 86.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.65
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 53.44
ACD/KOC (pH 5.5): 88.93
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 31.61
ACD/KOC (pH 7.4): 52.60
Polar Surface Area: 58 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 282.1±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) =  6.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-008  (Modified Grain method)
    Subcooled liquid VP: 3.95E-007 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):  0.0699
       log Kow used: 6.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0164 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 :   2.67E-007  atm-m3/mole
   Group Method:   2.50E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.826E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.87  (KowWin est)
  Log Kaw used:  -4.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9557
   Biowin2 (Non-Linear Model)     :   0.9407
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6224  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4048  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5484
   Biowin6 (MITI Non-Linear Model):   0.5495
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6312
 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):  5.27E-005 Pa (3.95E-007 mm Hg)
  Log Koa (Koawin est  ): 11.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.057 
       Octanol/air (Koa) model:  0.167 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.673 
       Mackay model           :  0.82 
       Octanol/air (Koa) model:  0.93 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.0843 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.847 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.746 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.585E+004
      Log Koc:  4.200 

 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: 6.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3752  hours   (156.3 days)
    Half-Life from Model Lake : 4.107E+004  hours   (1711 days)

 Removal In Wastewater Treatment:
    Total removal:              93.78  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.00  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       0.0681          5.69         1000       
   Water     2.16            900          1000       
   Soil      31.5            1.8e+003     1000       
   Sediment  66.2            8.1e+003     0          
     Persistence Time: 3.13e+003 hr

Click to predict properties on the Chemicalize site


Advertisement