ChemSpider 2D Image | 3-Hydroxysebacic acid | C10H18O5

3-Hydroxysebacic acid

  • Molecular FormulaC10H18O5
  • Average mass218.247 Da
  • Monoisotopic mass218.115417 Da
  • ChemSpider ID2285525

More details:






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

3-Hydroxydecandisäure [German] [ACD/IUPAC Name]
3-Hydroxydecanedioic acid [ACD/IUPAC Name]
3-Hydroxysebacic acid
Acide 3-hydroxydécanedioïque [French] [ACD/IUPAC Name]
Decanedioic acid, 3-hydroxy- [ACD/Index Name]
3-Hydroxydecanedioate [ACD/IUPAC Name]
3-Hydroxysebacate
3b,12a-Dihydroxy-5a-cholanoic acid
3-Hydroxy Sebacic Acid
3-Hydroxy-decanedioate
More...

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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 426.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±6.0 kJ/mol
Flash Point: 225.9±23.8 °C
Index of Refraction: 1.498
Molar Refractivity: 53.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: -0.05
ACD/LogD (pH 5.5): -1.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 95 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 180.7±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) =  0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-008  (Modified Grain method)
    Subcooled liquid VP: 3.02E-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):  7.808e+004
       log Kow used: 0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18282 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 :   1.08E-015  atm-m3/mole
   Group Method:   6.14E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.664E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.65  (KowWin est)
  Log Kaw used:  -13.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9478
   Biowin2 (Non-Linear Model)     :   0.9100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6060  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4334  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8815
   Biowin6 (MITI Non-Linear Model):   0.9172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3585
 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):  4.03E-005 Pa (3.02E-007 mm Hg)
  Log Koa (Koawin est  ): 14.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0745 
       Octanol/air (Koa) model:  24.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.729 
       Mackay model           :  0.856 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.2411 E-12 cm3/molecule-sec
      Half-Life =     0.528 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.341 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.793 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.18
      Log Koc:  1.085 

 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: 0.65 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-017 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.409E+013  hours   (5.87E+011 days)
    Half-Life from Model Lake : 1.537E+014  hours   (6.403E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       9.05e-009       12.7         1000       
   Water     32.8            208          1000       
   Soil      67.2            416          1000       
   Sediment  0.059           1.87e+003    0          
     Persistence Time: 394 hr




                    

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