ChemSpider 2D Image | 18-Tricosenoic acid | C23H44O2

18-Tricosenoic acid

  • Molecular FormulaC23H44O2
  • Average mass352.594 Da
  • Monoisotopic mass352.334137 Da
  • ChemSpider ID4471990

  • Double-bond stereo - Double-bond stereo

More details:

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

(18Z)-18-Tricosenoic acid [ACD/IUPAC Name]
(18Z)-18-Tricosensäure [German] [ACD/IUPAC Name]
18-Tricosenoic acid [ACD/Index Name] [ACD/IUPAC Name]
18-Tricosenoic acid, (18Z)- [ACD/Index Name]
Acide (18Z)-18-tricosénoïque [French] [ACD/IUPAC Name]
18Z-tricosenoic acid
C23:1n-5

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

LMFA01030416 [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: 466.4±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 79.8±6.0 kJ/mol
Flash Point: 363.0±15.2 °C
Index of Refraction: 1.468
Molar Refractivity: 110.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 1
ACD/LogP: 10.35
ACD/LogD (pH 5.5): 8.13
ACD/BCF (pH 5.5): 573701.63
ACD/KOC (pH 5.5): 273757.19
ACD/LogD (pH 7.4): 6.34
ACD/BCF (pH 7.4): 9203.61
ACD/KOC (pH 7.4): 4391.75
Polar Surface Area: 37 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 396.4±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) =  10.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-008  (Modified Grain method)
    Subcooled liquid VP: 7.07E-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):  2.974e-005
       log Kow used: 10.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2899e-005 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 :   1.85E-004  atm-m3/mole
   Group Method:   1.09E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.807E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.18  (KowWin est)
  Log Kaw used:  -2.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7608
   Biowin2 (Non-Linear Model)     :   0.6198
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0829  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9937  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7960
   Biowin6 (MITI Non-Linear Model):   0.8478
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9723
 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):  9.43E-005 Pa (7.07E-007 mm Hg)
  Log Koa (Koawin est  ): 12.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0318 
       Octanol/air (Koa) model:  0.491 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.535 
       Mackay model           :  0.718 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.5911 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  90.1911 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.554 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.423 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.626 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.491E+005
      Log Koc:  5.396 

 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: 10.18 (estimated)

 Volatilization from Water:
    Henry LC:  0.000109 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:         12  hours
    Half-Life from Model Lake :      288.4  hours   (12.02 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       0.0461          1.26         1000       
   Water     3.72            360          1000       
   Soil      28.5            720          1000       
   Sediment  67.8            3.24e+003    0          
     Persistence Time: 1.25e+003 hr

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