ChemSpider 2D Image | turbinaric acid | C27H44O2

turbinaric acid

  • Molecular FormulaC27H44O2
  • Average mass400.637 Da
  • Monoisotopic mass400.334137 Da
  • ChemSpider ID4942976

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E,8E,12E,16E)-4,8,13,17,21-Pentamethyl-4,8,12,16,20-docosapentaenoic acid [ACD/IUPAC Name]
(4E,8E,12E,16E)-4,8,13,17,21-Pentamethyl-4,8,12,16,20-docosapentaensäure [German] [ACD/IUPAC Name]
4,8,12,16,20-Docosapentaenoic acid, 4,8,13,17,21-pentamethyl-, (4E,8E,12E,16E)- [ACD/Index Name]
Acide (4E,8E,12E,16E)-4,8,13,17,21-pentaméthyl-4,8,12,16,20-docosapentaénoïque [French] [ACD/IUPAC Name]
turbinaric acid
(4E,8E,12E,16E)-4,8,13,17,21-Pentamethyldocosa-4,8,12,16,20-pentaenoic acid
4,8,12,16,20-Docosapentaenoic acid, 4,8,13,17,21-pentamethyl-, (all E)-
4,8,13,17,21-Pentamethyl-4,8,12,16,20-docosapentaenoic acid
56882-00-9 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL484234/

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

Density: 0.9±0.1 g/cm3
Boiling Point: 523.3±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 87.2±6.0 kJ/mol
Flash Point: 419.7±19.4 °C
Index of Refraction: 1.500
Molar Refractivity: 128.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 10.21
ACD/LogD (pH 5.5): 8.24
ACD/BCF (pH 5.5): 670744.56
ACD/KOC (pH 5.5): 295023.91
ACD/LogD (pH 7.4): 6.44
ACD/BCF (pH 7.4): 10638.43
ACD/KOC (pH 7.4): 4679.26
Polar Surface Area: 37 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 33.0±3.0 dyne/cm
Molar Volume: 435.9±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) =  11.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-009  (Modified Grain method)
    Subcooled liquid VP: 5.35E-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):  9.908e-007
       log Kow used: 11.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00012272 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 :   7.88E-004  atm-m3/mole
   Group Method:   2.18E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.130E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.57  (KowWin est)
  Log Kaw used:  -1.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6295
   Biowin2 (Non-Linear Model)     :   0.1153
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6784  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6553  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2289
   Biowin6 (MITI Non-Linear Model):   0.0338
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4377
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.13E-006 Pa (5.35E-008 mm Hg)
  Log Koa (Koawin est  ): 13.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.421 
       Octanol/air (Koa) model:  2.83 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.938 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 447.0370 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.227 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   215.000000 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.676 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.437E+006
      Log Koc:  6.157 

 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: 11.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      539.6  hours   (22.48 days)
    Half-Life from Model Lake :       6055  hours   (252.3 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  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       0.00161         0.105        1000       
   Water     1.9             900          1000       
   Soil      28              1.8e+003     1000       
   Sediment  70.1            8.1e+003     0          
     Persistence Time: 3.1e+003 hr

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