ChemSpider 2D Image | Cinnamyl methyl ether | C10H12O

Cinnamyl methyl ether

  • Molecular FormulaC10H12O
  • Average mass148.202 Da
  • Monoisotopic mass148.088821 Da
  • ChemSpider ID4575680

  • Double-bond stereo - Double-bond stereo

More details:

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

(3-methoxy-1-propenyl)benzene
[(1E)-3-Methoxy-1-propen-1-yl]benzene [ACD/IUPAC Name]
[(1E)-3-Méthoxy-1-propén-1-yl]benzène [French] [ACD/IUPAC Name]
[(1E)-3-Methoxy-1-propen-1-yl]benzol [German] [ACD/IUPAC Name]
Benzene, (3-methoxy-1-propenyl)-
Benzene, [(1E)-3-methoxy-1-propen-1-yl]- [ACD/Index Name]
Cinnamyl methyl ether
[(1E)-3-METHOXYPROP-1-EN-1-YL]BENZENE
16277-67-1 [RN]
3-methoxy-1-phenyl-prop-1-ene
More...

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

AI3-07003 [DBID]
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      1237 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 16277671; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Analytical Parameters of Components of Essential Oils for their Chromatographic and Chromato-Spectral Identificaiton. Oxsigenated derivatives of Mono- and Sesquiterpene Hydrocarbons, Rastit, Resursy (Rus.), 33(1), 1997, 16-28, In original 16-28., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 16277671; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1250 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 240 C; End time: 0 min; Start time: 0 min; CAS no: 16277671; Active phase: OV-101; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Kharicheva, E.M.; Kostikov, R.R., Application of Molecular Dynamics Methods in Chromato Mass Spectral Identification of Products of Interaction of Ethoxycarbonylcarbene with Various Substrates, Zh. Org. Khim. (Rus.), 35(11), 1999, 1600-1606, In original 1600-1606.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 235.8±19.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.3±3.0 kJ/mol
Flash Point: 97.8±9.2 °C
Index of Refraction: 1.546
Molar Refractivity: 48.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 44.59
ACD/KOC (pH 5.5): 527.36
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.59
ACD/KOC (pH 7.4): 527.36
Polar Surface Area: 9 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 153.3±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  217.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.15  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  521.3
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  772.53 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.07E-005  atm-m3/mole
   Group Method:   1.20E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.611E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -2.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4577
   Biowin2 (Non-Linear Model)     :   0.3260
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8850  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6291  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3760
   Biowin6 (MITI Non-Linear Model):   0.3201
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1192
 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):  18.7 Pa (0.14 mm Hg)
  Log Koa (Koawin est  ): 5.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E-007 
       Octanol/air (Koa) model:  4.1E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.8E-006 
       Mackay model           :  1.29E-005 
       Octanol/air (Koa) model:  3.28E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.7602 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  72.3602 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.982 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.774 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 9.33E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  176.8
      Log Koc:  2.247 

 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 = 1.257 (BCF = 18.09)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      60.64  hours   (2.527 days)
    Half-Life from Model Lake :      763.6  hours   (31.82 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.10  percent
    Total to Air:                0.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.229           2            1000       
   Water     26.9            360          1000       
   Soil      72.7            720          1000       
   Sediment  0.2             3.24e+003    0          
     Persistence Time: 434 hr

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