Found 1 result

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

ChemSpider 2D Image | 2-hydroxyarachidic acid | C20H40O3

2-hydroxyarachidic acid

  • Molecular FormulaC20H40O3
  • Average mass328.530 Da
  • Monoisotopic mass328.297760 Da
  • ChemSpider ID4395406

More details:






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

16742-48-6 [RN]
2-hydroxy Arachidic Acid
2-hydroxyarachidic acid
2-hydroxy-eicosanoic acid
2-Hydroxyicosanoic acid [ACD/IUPAC Name]
2-Hydroxyicosansäure [German] [ACD/IUPAC Name]
Acide 2-hydroxyicosanoïque [French] [ACD/IUPAC Name]
Eicosanoic acid, 2-hydroxy- [ACD/Index Name]
Eicosanoic acid,2-hydroxy-
[16742-48-6] [RN]
More...

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

LMFA01050073 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 458.9±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.0±6.0 kJ/mol
Flash Point: 245.4±17.7 °C
Index of Refraction: 1.469
Molar Refractivity: 97.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 8.34
ACD/LogD (pH 5.5): 5.82
ACD/BCF (pH 5.5): 4878.76
ACD/KOC (pH 5.5): 3829.41
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 171.23
ACD/KOC (pH 7.4): 134.40
Polar Surface Area: 58 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 351.2±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) =  7.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59E-010  (Modified Grain method)
    Subcooled liquid VP: 1.39E-008 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):  0.01779
       log Kow used: 7.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.037043 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 :   1.40E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.115E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.70  (KowWin est)
  Log Kaw used:  -3.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9310
   Biowin2 (Non-Linear Model)     :   0.8752
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2961  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1578  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8668
   Biowin6 (MITI Non-Linear Model):   0.9169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0343
 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):  1.85E-006 Pa (1.39E-008 mm Hg)
  Log Koa (Koawin est  ): 10.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62 
       Octanol/air (Koa) model:  0.0215 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.632 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.8486 E-12 cm3/molecule-sec
      Half-Life =     0.347 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.161 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1986
      Log Koc:  3.298 

 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: 7.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      77.65  hours   (3.235 days)
    Half-Life from Model Lake :      999.1  hours   (41.63 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.377           8.32         1000       
   Water     5.51            208          1000       
   Soil      33.8            416          1000       
   Sediment  60.3            1.87e+003    0          
     Persistence Time: 720 hr




                    

Click to predict properties on the Chemicalize site






Advertisement