ChemSpider 2D Image | laballenic acid | C18H32O2

laballenic acid

  • Molecular FormulaC18H32O2
  • Average mass280.445 Da
  • Monoisotopic mass280.240234 Da
  • ChemSpider ID4471896

More details:






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

(R)-laballenic acid
(S)-laballenic acid
5,6-Octadecadienoic acid [ACD/Index Name] [ACD/IUPAC Name]
5,6-Octadecadiensäure [German] [ACD/IUPAC Name]
Acide 5,6-octadécadiénoïque [French] [ACD/IUPAC Name]
laballenic acid
(-)-laballenic acid
(+)-laballenic acid
(5R)-octadeca-5,6-dienoic acid
(5S)-octadeca-5,6-dienoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LMFA01030320 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 409.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 72.6±6.0 kJ/mol
Flash Point: 306.0±15.5 °C
Index of Refraction: 1.469
Molar Refractivity: 87.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 7.33
ACD/LogD (pH 5.5): 5.77
ACD/BCF (pH 5.5): 9235.38
ACD/KOC (pH 5.5): 14196.51
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 147.96
ACD/KOC (pH 7.4): 227.44
Polar Surface Area: 37 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 27.5±3.0 dyne/cm
Molar Volume: 312.5±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) =  7.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-006  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  0.01225
       log Kow used: 7.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030306 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 :   3.38E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.127E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.62  (KowWin est)
  Log Kaw used:  -2.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7951
   Biowin2 (Non-Linear Model)     :   0.8195
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2423  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0977  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7141
   Biowin6 (MITI Non-Linear Model):   0.7727
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8164
 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):  0.00235 Pa (1.76E-005 mm Hg)
  Log Koa (Koawin est  ): 10.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00128 
       Octanol/air (Koa) model:  0.00741 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0441 
       Mackay model           :  0.0928 
       Octanol/air (Koa) model:  0.372 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.7128 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.718 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.633750 E-17 cm3/molecule-sec
      Half-Life =     1.808 Days (at 7E11 mol/cm3)
      Half-Life =     43.399 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0685 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6328
      Log Koc:  3.801 

 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: 7.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      30.72  hours   (1.28 days)
    Half-Life from Model Lake :      475.5  hours   (19.81 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.118           3.18         1000       
   Water     3.85            360          1000       
   Soil      28.3            720          1000       
   Sediment  67.7            3.24e+003    0          
     Persistence Time: 1.23e+003 hr




                    

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