ChemSpider 2D Image | adrenic acid | C22H36O2

adrenic acid

  • Molecular FormulaC22H36O2
  • Average mass332.520 Da
  • Monoisotopic mass332.271515 Da
  • ChemSpider ID4593749
  • Double-bond stereo - Double-bond stereo


More details:






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

(7Z,10Z,13Z,16Z)-7,10,13,16-Docosatetraenoic acid [ACD/IUPAC Name]
(7Z,10Z,13Z,16Z)-7,10,13,16-Docosatetraensäure [German] [ACD/IUPAC Name]
(All-Z)-7,10,13,16-docosatetraenoic acid
7,10,13,16-Docosatetraenoic acid, (7Z,10Z,13Z,16Z)- [ACD/Index Name]
7Z,10Z,13Z,16Z-docosatetraenoic acid
Acide (7Z,10Z,13Z,16Z)-7,10,13,16-docosatétraénoïque [French] [ACD/IUPAC Name]
adrenic acid
all-cis-7,10,13,16-Docosatetraenoic acid
all-cis-docosa-7,10,13,16-tetraenoic acid
(7Z,10Z,13Z,16Z)-Docosa-7,10,13,16-tetraenoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:53487 [DBID]
49557_FLUKA [DBID]
D3659_SIGMA [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 439.5±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 76.4±6.0 kJ/mol
Flash Point: 336.2±18.0 °C
Index of Refraction: 1.498
Molar Refractivity: 105.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 7.95
ACD/LogD (pH 5.5): 6.44
ACD/BCF (pH 5.5): 29669.68
ACD/KOC (pH 5.5): 32590.90
ACD/LogD (pH 7.4): 4.65
ACD/BCF (pH 7.4): 474.60
ACD/KOC (pH 7.4): 521.33
Polar Surface Area: 37 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 360.8±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) =  9.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-008  (Modified Grain method)
    Subcooled liquid VP: 7.43E-007 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):  0.0003667
       log Kow used: 9.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00186 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 :   9.48E-005  atm-m3/mole
   Group Method:   1.41E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.222E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.05  (KowWin est)
  Log Kaw used:  -2.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7704
   Biowin2 (Non-Linear Model)     :   0.6843
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1273  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0226  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5469
   Biowin6 (MITI Non-Linear Model):   0.3686
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3492
 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):  9.91E-005 Pa (7.43E-007 mm Hg)
  Log Koa (Koawin est  ): 11.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0303 
       Octanol/air (Koa) model:  0.0711 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.522 
       Mackay model           :  0.708 
       Octanol/air (Koa) model:  0.851 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 240.4626 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 270.8626 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.534 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   28.432 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    52.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    80.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.529 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.344 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.615 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.351E+005
      Log Koc:  5.131 

 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: 9.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      759.1  hours   (31.63 days)
    Half-Life from Model Lake :       8434  hours   (351.4 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       0.0135          0.354        1000       
   Water     3.74            360          1000       
   Soil      28.1            720          1000       
   Sediment  68.1            3.24e+003    0          
     Persistence Time: 1.24e+003 hr




                    

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