Found 1 result

Search term: InChIKey=QRTVDKVXAFJVRU-YPKPFQOOSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | Methyl petroselinate | C19H36O2

Methyl petroselinate

  • Molecular FormulaC19H36O2
  • Average mass296.488 Da
  • Monoisotopic mass296.271515 Da
  • ChemSpider ID4515197
  • Double-bond stereo - Double-bond stereo


More details:






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

Methyl petroselinate
(6Z)-6-Octadécénoate de méthyle [French] [ACD/IUPAC Name]
220-470-2 [EINECS]
2777-58-4 [RN]
6-Octadecenoic acid, methyl ester, (6Z)- [ACD/Index Name]
6-Octadecenoic acid, methyl ester, (Z)-
774W29LWKQ
Methyl (6Z)-6-octadecenoate [ACD/IUPAC Name]
Methyl (6Z)-octadec-6-enoate
methyl (Z)-octadec-6-enoate
More...

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

P9125_SIGMA [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      2085 (estimated with error: 47) NIST Spectra mainlib_333217, replib_35886, replib_42453
    • Retention Index (Linear):

      2104.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 2777584; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 370.9±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 92.4±20.4 °C
Index of Refraction: 1.454
Molar Refractivity: 91.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 8.23
ACD/LogD (pH 5.5): 7.37
ACD/BCF (pH 5.5): 235460.06
ACD/KOC (pH 5.5): 243664.98
ACD/LogD (pH 7.4): 7.37
ACD/BCF (pH 7.4): 235460.06
ACD/KOC (pH 7.4): 243664.98
Polar Surface Area: 26 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 30.9±3.0 dyne/cm
Molar Volume: 339.3±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) =  8.02
    Log Kow (Exper. database match) =  7.45
       Exper. Ref:  Krop,HB et al. (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000115  (Modified Grain method)
    MP  (exp database):  -19.9 deg C
    BP  (exp database):  218.5 @ 20 mm Hg deg C
    VP  (exp database):  6.29E-06 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.005588
       log Kow used: 7.45 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0025525 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-002  atm-m3/mole
   Group Method:   7.73E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.029E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.45  (exp database)
  Log Kaw used:  -0.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8890
   Biowin2 (Non-Linear Model)     :   0.9912
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9825  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9180  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8788
   Biowin6 (MITI Non-Linear Model):   0.9256
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7479
 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):  0.000839 Pa (6.29E-006 mm Hg)
  Log Koa (Koawin est  ): 7.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00358 
       Octanol/air (Koa) model:  1.17E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.114 
       Mackay model           :  0.222 
       Octanol/air (Koa) model:  0.000939 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.7180 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  82.3180 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.718 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.559 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): 0.168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.244E+004
      Log Koc:  4.795 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.016E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.000  days   
  Kb Half-Life at pH 7:       7.283  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.694 (BCF = 493.7)
       log Kow used: 7.45 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00773 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.888  hours
    Half-Life from Model Lake :        165  hours   (6.874 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.02  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0521          1.31         1000       
   Water     3.9             360          1000       
   Soil      28.7            720          1000       
   Sediment  67.4            3.24e+003    0          
     Persistence Time: 1.21e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form