ChemSpider 2D Image | 5-Allyl-6-methoxy-1,3-benzodioxole | C11H12O3

5-Allyl-6-methoxy-1,3-benzodioxole

  • Molecular FormulaC11H12O3
  • Average mass192.211 Da
  • Monoisotopic mass192.078644 Da
  • ChemSpider ID85986

More details:






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

1,3-Benzodioxole, 5-methoxy-6-(2-propen-1-yl)- [ACD/Index Name]
1,3-Benzodioxole, 5-methoxy-6-(2-propenyl)-
1-Allyl-2-methoxy-4,5-(methylenedioxy)benzene
5-Allyl-6-methoxy-1,3-benzodioxol [German] [ACD/IUPAC Name]
5-Allyl-6-methoxy-1,3-benzodioxole [ACD/IUPAC Name]
5-Allyl-6-méthoxy-1,3-benzodioxole [French] [ACD/IUPAC Name]
5-methoxy-6-(prop-2-en-1-yl)-1,3-benzodioxole
18607-93-7 [RN]
19029-67-5 [RN]
4-Methoxysafrole
More...

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

AI3-31217 [DBID]
C10493 [DBID]
NSC 27868 [DBID]
NSC27868 [DBID]
NSC44848 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1489 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 18607937; Active phase: DB-5; Data type: Kovats RI; Authors: Bizzo, H.R.; Lopes, D.; Abdala, R.V.; Pimentel, F.A.; de Souza, J.A.; Pereira, M.V.G.; Bergter, L.; Guimaraes, E.F., Sarisan from leaves of Piper affinis hispidinervum C. DC (long pepper), Flavour Fragr. J., 16, 2001, 113-115.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1466 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 230 C; CAS no: 18607937; Active phase: CP Sil 5 CB; Carrier gas: H2; Data type: Normal alkane RI; Authors: Tesso, H.; Konig, W.A.; Son, P.T.; Giang, P.M., Composition of the essential oil of flowers of Chloranthus spicatus (Thunb.) Makino, Flavour Fragr. J., 21, 2006, 592-597.) NIST Spectra nist ri
      1499 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 250 C; End time: 10 min; CAS no: 18607937; Active phase: CP Sil 5 CB; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jassbi, A.R.; Mehrdad, M.; Soleimani, M.; Mirzaeian, M.; Sonboli, A., Chemical composition of the essential oils of Bunium elegans and Bunium caroides, Chem. Nat. Compd. (Engl. Transl.), 41(4), 2005, 415-417, In original 335-336.) NIST Spectra nist ri
    • Retention Index (Linear):

      1462 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 20 min; CAS no: 18607937; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lesueur, D.; de Rocca Serra, D.; Bighelli, A.; Hoi, T.M.; Ban, N.K.; Thai, T.H.; Casanova, J., Chemical composition and antibacterial activity of the essential oil of Michelia foveolata Merryll ex Dandy from Vietnam, Flavour Fragr. J., 22, 2007, 317-321.) NIST Spectra nist ri
      1461 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 20 min; CAS no: 18607937; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Boti J.B.; Koukoua G.; N'Guessan T.Y.; Muselli A.; Bernardini A.F.; Casanova J., Composition of the leaf, stem bark and root bark oils of Isolona cooperi investigated by GC (retention index), GC-MS and C-13-NMR spectroscopy, Phytochem. Anal., 16(5), 2005, 357-363.) NIST Spectra nist ri
      1513 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2.5 K/min; Start T: 45 C; End T: 180 C; End time: 20 min; Start time: 10 min; CAS no: 18607937; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zhang, F.; Xu, Q.; Fu, S.; Ma, X.; Xiao, H.; Liang, X., Chemical constituents of the essential oil of Asarum forbesii Maxim (Aristolochiaceae), Flavour Fragr. J., 20, 2005, 318-320.) NIST Spectra nist ri
      2187 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 20 min; CAS no: 18607937; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lesueur, D.; de Rocca Serra, D.; Bighelli, A.; Hoi, T.M.; Ban, N.K.; Thai, T.H.; Casanova, J., Chemical composition and antibacterial activity of the essential oil of Michelia foveolata Merryll ex Dandy from Vietnam, Flavour Fragr. J., 22, 2007, 317-321.) NIST Spectra nist ri
      2199 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 20 min; CAS no: 18607937; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Boti J.B.; Koukoua G.; N'Guessan T.Y.; Muselli A.; Bernardini A.F.; Casanova J., Composition of the leaf, stem bark and root bark oils of Isolona cooperi investigated by GC (retention index), GC-MS and C-13-NMR spectroscopy, Phytochem. Anal., 16(5), 2005, 357-363.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 259.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.7±3.0 kJ/mol
Flash Point: 85.3±16.0 °C
Index of Refraction: 1.540
Molar Refractivity: 53.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 71.32
ACD/KOC (pH 5.5): 738.13
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 71.32
ACD/KOC (pH 7.4): 738.13
Polar Surface Area: 28 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 169.0±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00221  (Modified Grain method)
    Subcooled liquid VP: 0.00546 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):  46.43
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.37E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.204E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -4.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.188
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1064
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5252  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7332  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7254
   Biowin6 (MITI Non-Linear Model):   0.8025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6373
 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):  0.728 Pa (0.00546 mm Hg)
  Log Koa (Koawin est  ): 8.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.12E-006 
       Octanol/air (Koa) model:  3.78E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000149 
       Mackay model           :  0.00033 
       Octanol/air (Koa) model:  0.00302 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.2514 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.557 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000239 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  950.3
      Log Koc:  2.978 

 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 = 2.017 (BCF = 104.1)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.37E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1513  hours   (63.04 days)
    Half-Life from Model Lake : 1.662E+004  hours   (692.6 days)

 Removal In Wastewater Treatment:
    Total removal:              13.76  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0475          1.06         1000       
   Water     18              900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  1.4             8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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