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Search term: CC(O)CCCCCCC(=O)O (Found by conversion of search term to chemical structure (full match))

ChemSpider 2D Image | 8-Hydroxynonanoic acid | C9H18O3

8-Hydroxynonanoic acid

  • Molecular FormulaC9H18O3
  • Average mass174.237 Da
  • Monoisotopic mass174.125595 Da
  • ChemSpider ID4472217

More details:






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

8-Hydroxynonanoic acid [ACD/IUPAC Name]
8-Hydroxynonansäure [German] [ACD/IUPAC Name]
8R-hydroxy-nonanoic acid
Acide 8-hydroxynonanoïque [French] [ACD/IUPAC Name]
Nonanoic acid, 8-hydroxy- [ACD/Index Name]
75544-92-2 [RN]
8-hydroxy-nonanoic acid

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

LMFA01050231 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 305.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 63.4±6.0 kJ/mol
Flash Point: 153.0±19.7 °C
Index of Refraction: 1.464
Molar Refractivity: 46.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 1.92
ACD/KOC (pH 5.5): 32.95
ACD/LogD (pH 7.4): -0.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 58 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 169.6±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-005  (Modified Grain method)
    Subcooled liquid VP: 9.03E-005 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):  9494
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15867 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 :   1.46E-010  atm-m3/mole
   Group Method:   6.29E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.820E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -8.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.214
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8960
   Biowin2 (Non-Linear Model)     :   0.9085
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3387  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1114  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7823
   Biowin6 (MITI Non-Linear Model):   0.8939
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0661
 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):  0.012 Pa (9.03E-005 mm Hg)
  Log Koa (Koawin est  ): 10.214
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000249 
       Octanol/air (Koa) model:  0.00402 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00892 
       Mackay model           :  0.0195 
       Octanol/air (Koa) model:  0.243 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.1058 E-12 cm3/molecule-sec
      Half-Life =     0.625 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.503 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.229E+007  hours   (5.119E+005 days)
    Half-Life from Model Lake :  1.34E+008  hours   (5.585E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       0.00197         15           1000       
   Water     22.8            208          1000       
   Soil      77.2            416          1000       
   Sediment  0.0721          1.87e+003    0          
     Persistence Time: 440 hr




                    

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