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

ChemSpider 2D Image | 3-Hydroxydocosanoic acid | C22H44O3

3-Hydroxydocosanoic acid

  • Molecular FormulaC22H44O3
  • Average mass356.583 Da
  • Monoisotopic mass356.329041 Da
  • ChemSpider ID4446048

More details:






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

3-hydroxy Docosanoic Acid
3-hydroxy-docosanoic acid
3-Hydroxydocosanoic acid [ACD/IUPAC Name]
3-Hydroxydocosansäure [German] [ACD/IUPAC Name]
89946-08-7 [RN]
Acide 3-hydroxydocosanoïque [French] [ACD/IUPAC Name]
Docosanoic acid, 3-hydroxy- [ACD/Index Name]
3-hydroxy Docosanoic Acid|3-hydroxy-docosanoic acid
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52348

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

LMFA01050078 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 483.9±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 86.3±6.0 kJ/mol
Flash Point: 260.5±20.5 °C
Index of Refraction: 1.469
Molar Refractivity: 107.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 1
ACD/LogP: 8.43
ACD/LogD (pH 5.5): 6.94
ACD/BCF (pH 5.5): 55574.18
ACD/KOC (pH 5.5): 38476.79
ACD/LogD (pH 7.4): 5.15
ACD/BCF (pH 7.4): 911.45
ACD/KOC (pH 7.4): 631.04
Polar Surface Area: 58 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 384.2±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) =  8.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.1E-011  (Modified Grain method)
    Subcooled liquid VP: 2.81E-009 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):  0.003227
       log Kow used: 8.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0033904 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 :   5.79E-009  atm-m3/mole
   Group Method:   5.60E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.032E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.37  (KowWin est)
  Log Kaw used:  -6.626  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.996
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9176
   Biowin2 (Non-Linear Model)     :   0.8249
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2341  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1173  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8822
   Biowin6 (MITI Non-Linear Model):   0.9206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0863
 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):  3.75E-007 Pa (2.81E-009 mm Hg)
  Log Koa (Koawin est  ): 14.996
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.01 
       Octanol/air (Koa) model:  243 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.1321 E-12 cm3/molecule-sec
      Half-Life =     0.288 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.457 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6617
      Log Koc:  3.821 

 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 = 1.000 (BCF = 10)
       log Kow used: 8.37 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.974E+005  hours   (8226 days)
    Half-Life from Model Lake : 2.154E+006  hours   (8.975E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.178           6.91         1000       
   Water     3.59            360          1000       
   Soil      31.3            720          1000       
   Sediment  65              3.24e+003    0          
     Persistence Time: 1.33e+003 hr




                    

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