ChemSpider 2D Image | (9E)-9-Octadecen-12-ynoic acid | C18H30O2

(9E)-9-Octadecen-12-ynoic acid

  • Molecular FormulaC18H30O2
  • Average mass278.430 Da
  • Monoisotopic mass278.224579 Da
  • ChemSpider ID4816048

  • Double-bond stereo - Double-bond stereo

More details:

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

(9E)-9-Octadecen-12-insäure [German] [ACD/IUPAC Name]
(9E)-9-Octadecen-12-ynoic acid [ACD/IUPAC Name]
9-Octadecen-12-ynoic acid, (9E)- [ACD/Index Name]
Acide (9E)-9-octadécén-12-ynoïque [French] [ACD/IUPAC Name]
(Z)-9-Octadecen-12-ynoic acid
13214-35-2 [RN]
2277-31-8 [RN]
9(Z)-Octadec-9-en-12-ynoic acid
9E-Octadecen-12-ynoic acid
9-Octadecen-12-ynoic acid [ACD/Index Name] [ACD/IUPAC Name]
More...

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

LMFA01030741 [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: 370.4±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 67.8±6.0 kJ/mol
Flash Point: 183.1±15.6 °C
Index of Refraction: 1.484
Molar Refractivity: 85.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 6.43
ACD/LogD (pH 5.5): 5.56
ACD/BCF (pH 5.5): 6394.52
ACD/KOC (pH 5.5): 10936.41
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 102.53
ACD/KOC (pH 7.4): 175.35
Polar Surface Area: 37 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 297.2±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) =  7.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.31E-007  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  0.04157
       log Kow used: 7.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.065187 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 :   2.80E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.561E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.01  (KowWin est)
  Log Kaw used:  -3.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7961
   Biowin2 (Non-Linear Model)     :   0.8237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2468  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1007  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6707
   Biowin6 (MITI Non-Linear Model):   0.7011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7904
 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):  0.00155 Pa (1.16E-005 mm Hg)
  Log Koa (Koawin est  ): 10.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00194 
       Octanol/air (Koa) model:  0.0219 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0655 
       Mackay model           :  0.134 
       Octanol/air (Koa) model:  0.637 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.2207 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 106.8207 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.294 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.202 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.003000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.003000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.115 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): 0.0999 (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: 7.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      350.6  hours   (14.61 days)
    Half-Life from Model Lake :       3965  hours   (165.2 days)

 Removal In Wastewater Treatment:
    Total removal:              93.85  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.07  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       0.0458          1.16         1000       
   Water     4.2             360          1000       
   Soil      29.1            720          1000       
   Sediment  66.7            3.24e+003    0          
     Persistence Time: 1.2e+003 hr

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