ChemSpider 2D Image | Phloionolic acid | C18H36O5

Phloionolic acid

  • Molecular FormulaC18H36O5
  • Average mass332.475 Da
  • Monoisotopic mass332.256287 Da
  • ChemSpider ID16735964

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(9S,10S)-9,10,18-Trihydroxyoctadecanoic acid [ACD/IUPAC Name]
(9S,10S)-9,10,18-Trihydroxyoctadecansäure [German] [ACD/IUPAC Name]
583-86-8 [RN]
Acide (9S,10S)-9,10,18-trihydroxyoctadécanoïque [French] [ACD/IUPAC Name]
Octadecanoic acid, 9,10,18-trihydroxy-, (9S,10S)- [ACD/Index Name]
Phloionolic acid

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

UNII-5GA1534ULN [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 526.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 92.1±6.0 kJ/mol
Flash Point: 286.0±21.1 °C
Index of Refraction: 1.496
Molar Refractivity: 91.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 6.27
ACD/KOC (pH 5.5): 76.81
ACD/LogD (pH 7.4): -0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.23
Polar Surface Area: 98 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 313.6±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-013  (Modified Grain method)
    Subcooled liquid VP: 3.84E-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):  10.94
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  439.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-012  atm-m3/mole
   Group Method:   3.08E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.919E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -9.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.802
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1381
   Biowin2 (Non-Linear Model)     :   0.9075
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3089  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1420  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0275
   Biowin6 (MITI Non-Linear Model):   0.9650
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4793
 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):  5.12E-009 Pa (3.84E-011 mm Hg)
  Log Koa (Koawin est  ): 13.802
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  586 
       Octanol/air (Koa) model:  15.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.7373 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.869 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  52.74
      Log Koc:  1.722 

 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: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.287E+008  hours   (1.786E+007 days)
    Half-Life from Model Lake : 4.677E+009  hours   (1.949E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       0.506           5.74         1000       
   Water     23.1            208          1000       
   Soil      75.1            416          1000       
   Sediment  1.28            1.87e+003    0          
     Persistence Time: 343 hr

Click to predict properties on the Chemicalize site


Advertisement