ChemSpider 2D Image | 2-Hydroxyundecanoic acid | C11H22O3

2-Hydroxyundecanoic acid

  • Molecular FormulaC11H22O3
  • Average mass202.291 Da
  • Monoisotopic mass202.156891 Da
  • ChemSpider ID4446026

More details:






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

2-Hydroxyundecanoic acid [ACD/IUPAC Name]
2-Hydroxyundecansäure [German] [ACD/IUPAC Name]
3S-hydroxy-undecanoic acid
Acide 2-hydroxyundécanoïque [French] [ACD/IUPAC Name]
Undecanoic acid, 2-hydroxy- [ACD/Index Name]
(±)-2-Hydroxyundecanoic acid
(±)-2-HYDROXYUNDECANOICACID
19790-86-4 [RN]
2-hydroxy hendecanoic acid
2-HYDROXY HENDECANOIC ACID|2-HYDROXYUNDECANOIC ACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LMFA01050034 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 333.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 66.8±6.0 kJ/mol
Flash Point: 169.9±16.9 °C
Index of Refraction: 1.466
Molar Refractivity: 56.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 3.57
ACD/KOC (pH 5.5): 21.92
ACD/LogD (pH 7.4): 0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 58 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 202.6±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-006  (Modified Grain method)
    Subcooled liquid VP: 1.59E-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):  541.2
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1553.4 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 :   1.09E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.357E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -4.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9911
   Biowin2 (Non-Linear Model)     :   0.9768
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5750  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3400  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7977
   Biowin6 (MITI Non-Linear Model):   0.8984
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8004
 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):  0.00212 Pa (1.59E-005 mm Hg)
  Log Koa (Koawin est  ): 7.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00142 
       Octanol/air (Koa) model:  1.05E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0486 
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  0.000839 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.1312 E-12 cm3/molecule-sec
      Half-Life =     0.590 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.079 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0752 (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: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      765.4  hours   (31.89 days)
    Half-Life from Model Lake :       8469  hours   (352.9 days)

 Removal In Wastewater Treatment:
    Total removal:               8.97  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.8             14.2         1000       
   Water     26.6            208          1000       
   Soil      71.1            416          1000       
   Sediment  0.538           1.87e+003    0          
     Persistence Time: 295 hr




                    

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