ChemSpider 2D Image | 9-Octadecynoic acid | C18H32O2

9-Octadecynoic acid

  • Molecular FormulaC18H32O2
  • Average mass280.445 Da
  • Monoisotopic mass280.240234 Da
  • ChemSpider ID61475

More details:






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

506-24-1 [RN]
9-Octadecinsäure [German] [ACD/IUPAC Name]
9-Octadecynoic acid [ACD/Index Name] [ACD/IUPAC Name]
Acide 9-octadécynoïque [French] [ACD/IUPAC Name]
Octadec-9-ynoic acid
208-030-8 [EINECS]
9a-18:1
9-ODA
9-ODYA
More...

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

C08459 [DBID]
LMFA01030455 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 405.2±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 72.1±6.0 kJ/mol
Flash Point: 196.3±18.7 °C
Index of Refraction: 1.472
Molar Refractivity: 85.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 6.80
ACD/LogD (pH 5.5): 6.17
ACD/BCF (pH 5.5): 18400.50
ACD/KOC (pH 5.5): 23265.41
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 294.85
ACD/KOC (pH 7.4): 372.80
Polar Surface Area: 37 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 303.6±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) =  7.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.73E-006  (Modified Grain method)
    MP  (exp database):  48 deg C
    Subcooled liquid VP: 1.42E-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):  0.02652
       log Kow used: 7.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02968 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 :   3.18E-006  atm-m3/mole
   Group Method:   8.48E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.215E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.23  (KowWin est)
  Log Kaw used:  -3.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.116
      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)    :   0.7512
   Biowin6 (MITI Non-Linear Model):   0.8315
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9894
 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):  0.00189 Pa (1.42E-005 mm Hg)
  Log Koa (Koawin est  ): 11.116
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00158 
       Octanol/air (Koa) model:  0.0321 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0541 
       Mackay model           :  0.113 
       Octanol/air (Koa) model:  0.719 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.1258 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.783 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0833 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.167E+004
      Log Koc:  4.067 

 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: 7.23 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1158  hours   (48.25 days)
    Half-Life from Model Lake : 1.277E+004  hours   (532.2 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.197           5.56         1000       
   Water     4               360          1000       
   Soil      28.9            720          1000       
   Sediment  66.9            3.24e+003    0          
     Persistence Time: 1.23e+003 hr




                    

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