ChemSpider 2D Image | 2-Methoxy-12-methyl-17-octadecen-5-ynoic acid | C20H34O3

2-Methoxy-12-methyl-17-octadecen-5-ynoic acid

  • Molecular FormulaC20H34O3
  • Average mass322.482 Da
  • Monoisotopic mass322.250793 Da
  • ChemSpider ID8556927

More details:

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

17-Octadecen-5-ynoic acid, 2-methoxy-12-methyl- [ACD/Index Name]
2-Methoxy-12-methyl-17-octadecen-5-insäure [German] [ACD/IUPAC Name]
2-Methoxy-12-methyl-17-octadecen-5-ynoic acid [ACD/IUPAC Name]
2-Methoxy-12-methyl-octadec-17-en-5-ynoic acid
Acide 2-méthoxy-12-méthyl-17-octadécén-5-ynoïque [French] [ACD/IUPAC Name]
2-methoxy-12-methyloctadec-17-en-5-ynoic acid
2-Methoxy-12-methyloctadeca-17-ene-5-ynoic acid
2-methoxy-12-methyloctadeceneynoic acid
502487-40-3 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL499009/
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 451.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 77.9±6.0 kJ/mol
Flash Point: 147.7±19.4 °C
Index of Refraction: 1.477
Molar Refractivity: 95.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 6.36
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 110.14
ACD/KOC (pH 5.5): 259.46
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 3.69
ACD/KOC (pH 7.4): 8.68
Polar Surface Area: 47 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 338.8±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) =  6.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-007  (Modified Grain method)
    Subcooled liquid VP: 4.52E-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):  0.04514
       log Kow used: 6.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15739 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 :   2.61E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.720E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.67  (KowWin est)
  Log Kaw used:  -4.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3193
   Biowin2 (Non-Linear Model)     :   0.0127
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8424  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7583  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3970
   Biowin6 (MITI Non-Linear Model):   0.2483
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3401
 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):  0.000603 Pa (4.52E-006 mm Hg)
  Log Koa (Koawin est  ): 11.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00498 
       Octanol/air (Koa) model:  0.108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.152 
       Mackay model           :  0.285 
       Octanol/air (Koa) model:  0.896 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.4196 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.539 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.203000 E-17 cm3/molecule-sec
      Half-Life =     0.953 Days (at 7E11 mol/cm3)
      Half-Life =     22.863 Hrs
   Fraction sorbed to airborne particulates (phi): 0.219 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3286
      Log Koc:  3.517 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4030  hours   (167.9 days)
    Half-Life from Model Lake : 4.412E+004  hours   (1838 days)

 Removal In Wastewater Treatment:
    Total removal:              93.63  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.85  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       0.102           2.71         1000       
   Water     4.67            360          1000       
   Soil      30.9            720          1000       
   Sediment  64.3            3.24e+003    0          
     Persistence Time: 1.17e+003 hr

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