ChemSpider 2D Image | 2-Hydroxytricosanoic acid | C23H46O3

2-Hydroxytricosanoic acid

  • Molecular FormulaC23H46O3
  • Average mass370.609 Da
  • Monoisotopic mass370.344696 Da
  • ChemSpider ID134774

More details:






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

2718-37-8 [RN]
2-Hydroxytricosanoic acid [ACD/IUPAC Name]
2-Hydroxytricosansäure [German] [ACD/IUPAC Name]
Acide 2-hydroxytricosanoïque [French] [ACD/IUPAC Name]
Tricosanoic acid, 2-hydroxy- [ACD/Index Name]
[2718-37-8]
26632-12-2 [RN]
2-HYDROXY C23:0 ACID
2-hydroxy Tricosanoic Acid
2-hydroxy Tricosanoic Acid|2-hydroxy-tricosanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LMFA01050212 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 496.6±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.0±6.0 kJ/mol
Flash Point: 268.3±17.7 °C
Index of Refraction: 1.469
Molar Refractivity: 111.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 1
ACD/LogP: 9.93
ACD/LogD (pH 5.5): 7.03
ACD/BCF (pH 5.5): 40119.67
ACD/KOC (pH 5.5): 17302.64
ACD/LogD (pH 7.4): 5.57
ACD/BCF (pH 7.4): 1408.08
ACD/KOC (pH 7.4): 607.27
Polar Surface Area: 58 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 400.7±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) =  9.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-011  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  0.0005471
       log Kow used: 9.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010233 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 :   3.28E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.300E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.17  (KowWin est)
  Log Kaw used:  -2.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9110
   Biowin2 (Non-Linear Model)     :   0.7942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2031  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0971  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8899
   Biowin6 (MITI Non-Linear Model):   0.9223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1123
 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):  1.68E-007 Pa (1.26E-009 mm Hg)
  Log Koa (Koawin est  ): 12.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.9 
       Octanol/air (Koa) model:  0.271 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.0878 E-12 cm3/molecule-sec
      Half-Life =     0.305 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.658 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.246E+004
      Log Koc:  4.095 

 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: 9.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      36.33  hours   (1.514 days)
    Half-Life from Model Lake :      557.7  hours   (23.24 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.186           7.32         1000       
   Water     3.57            360          1000       
   Soil      31.3            720          1000       
   Sediment  65              3.24e+003    0          
     Persistence Time: 1.33e+003 hr




                    

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