ChemSpider 2D Image | Nisinic acid | C24H36O2

Nisinic acid

  • Molecular FormulaC24H36O2
  • Average mass356.541 Da
  • Monoisotopic mass356.271515 Da
  • ChemSpider ID9967286
  • Double-bond stereo - Double-bond stereo


More details:






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

(6Z,9Z,12Z,15Z,18Z,21Z)-6,9,12,15,18,21-Tetracosahexaenoic acid [ACD/IUPAC Name]
(6Z,9Z,12Z,15Z,18Z,21Z)-6,9,12,15,18,21-Tetracosahexaensäure [German] [ACD/IUPAC Name]
6,9,12,15,18,21-Tetracosahexaenoic acid, (6Z,9Z,12Z,15Z,18Z,21Z)- [ACD/Index Name]
68378-49-4 [RN]
Acide (6Z,9Z,12Z,15Z,18Z,21Z)-6,9,12,15,18,21-tétracosahexaénoïque [French] [ACD/IUPAC Name]
all-cis-tetracosa-6,9,12,15,18,21-hexaenoic acid
L8L6GYZ1ZX
Nisinic acid [Wiki]
UNII:L8L6GYZ1ZX
(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoic acid
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  • Miscellaneous
    • Chemical Class:

      A very long-chain polyunsaturated fatty acid that is tetracosanoic acid having six double bonds located at positions 6, 9, 12, 15, 18 and 21 (the (6<stereo>Z</stereo>,9<stereo>Z</stereo>,12<stereo>Z</ stereo>,15<stereo>Z</stereo>,18<stereo>Z</stereo>,21<stereo>Z</stereo>-isomer). ChEBI CHEBI:77366

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

Density: 0.9±0.1 g/cm3
Boiling Point: 470.5±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 80.3±6.0 kJ/mol
Flash Point: 367.1±15.2 °C
Index of Refraction: 1.516
Molar Refractivity: 115.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 7.72
ACD/LogD (pH 5.5): 5.99
ACD/BCF (pH 5.5): 13400.85
ACD/KOC (pH 5.5): 18222.81
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 213.51
ACD/KOC (pH 7.4): 290.33
Polar Surface Area: 37 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 381.0±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) =  9.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-009  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  8.875e-005
       log Kow used: 9.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00082307 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 :   1.29E-004  atm-m3/mole
   Group Method:   1.94E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.644E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.60  (KowWin est)
  Log Kaw used:  -2.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.878
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7589
   Biowin2 (Non-Linear Model)     :   0.6065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0742  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9880  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4014
   Biowin6 (MITI Non-Linear Model):   0.1217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0032
 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):  1.73E-005 Pa (1.3E-007 mm Hg)
  Log Koa (Koawin est  ): 11.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.173 
       Octanol/air (Koa) model:  0.185 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.862 
       Mackay model           :  0.933 
       Octanol/air (Koa) model:  0.937 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 349.5278 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 395.1278 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   22.033 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   19.490 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    78.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   120.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    21.157 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.752 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.897 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.594E+005
      Log Koc:  5.662 

 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: 9.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5701  hours   (237.5 days)
    Half-Life from Model Lake : 6.235E+004  hours   (2598 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       0.00911         0.238        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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