ChemSpider 2D Image | MXV06G5ROK | C19H34O2

MXV06G5ROK

  • Molecular FormulaC19H34O2
  • Average mass294.472 Da
  • Monoisotopic mass294.255890 Da
  • ChemSpider ID12386

More details:






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

1-Cyclopropene-1-octanoic acid, 2-octyl- [ACD/Index Name]
738-87-4 [RN]
8-(2-Octyl-1-cyclopropen-1-yl)octanoic acid [ACD/IUPAC Name]
8-(2-Octyl-1-cyclopropen-1-yl)octansäure [German] [ACD/IUPAC Name]
Acide 8-(2-octyl-1-cyclopropén-1-yl)octanoïque [French] [ACD/IUPAC Name]
MXV06G5ROK
Sterculic acid
1-Cyclopropene-1-octanoic acid, 2-octyl-, homopolymer
2-octyl-1-cyclopropene-1-octanoic acid
More...

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

C08366 [DBID]
HSDB 3904 [DBID]
LMFA01030190 [DBID]
  • Miscellaneous
    • Chemical Class:

      A long-chain, monounsaturated fatty acid composed of 9-octadecenoic acid having a 9,10-cyclopropenyl group. ChEBI CHEBI:9261

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

Density: 0.9±0.1 g/cm3
Boiling Point: 418.7±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 73.7±6.0 kJ/mol
Flash Point: 315.4±18.0 °C
Index of Refraction: 1.487
Molar Refractivity: 89.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 7.72
ACD/LogD (pH 5.5): 6.73
ACD/BCF (pH 5.5): 49499.04
ACD/KOC (pH 5.5): 47368.06
ACD/LogD (pH 7.4): 4.94
ACD/BCF (pH 7.4): 793.94
ACD/KOC (pH 7.4): 759.76
Polar Surface Area: 37 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 310.4±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) =  8.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.94E-007  (Modified Grain method)
    Subcooled liquid VP: 9.03E-006 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):  0.003133
       log Kow used: 8.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.009988 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 :   3.66E-005  atm-m3/mole
   Group Method:   4.99E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.110E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.22  (KowWin est)
  Log Kaw used:  -2.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7885
   Biowin2 (Non-Linear Model)     :   0.7882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2113  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0775  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7292
   Biowin6 (MITI Non-Linear Model):   0.8066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8694
 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):  0.0012 Pa (9.03E-006 mm Hg)
  Log Koa (Koawin est  ): 11.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00249 
       Octanol/air (Koa) model:  0.0272 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0826 
       Mackay model           :  0.166 
       Octanol/air (Koa) model:  0.685 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.1445 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.994 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   120.000000 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     13.752 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.066E+004
      Log Koc:  4.315 

 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: 8.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      203.1  hours   (8.462 days)
    Half-Life from Model Lake :       2359  hours   (98.31 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00797         0.206        1000       
   Water     3.78            360          1000       
   Soil      28.1            720          1000       
   Sediment  68.2            3.24e+003    0          
     Persistence Time: 1.24e+003 hr




                    

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