ChemSpider 2D Image | GD6600000 | C10H10O

GD6600000

  • Molecular FormulaC10H10O
  • Average mass146.186 Da
  • Monoisotopic mass146.073166 Da
  • ChemSpider ID4522982

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Methyl-3-phenylacrylaldehyd [German] [ACD/IUPAC Name]
(2E)-2-Methyl-3-phenylacrylaldehyde [ACD/IUPAC Name]
(2E)-2-Méthyl-3-phénylacrylaldéhyde [French] [ACD/IUPAC Name]
(E)-2-Methyl-3-phenylacrylaldehyde [ACD/IUPAC Name]
15174-47-7 [RN]
2-Butenal, 3-phenyl-, (2E)- [ACD/Index Name]
2-Propenal, 2-methyl-3-phenyl-, (2E)- [ACD/Index Name]
Cinnamaldehyde, α-methyl
Cinnamaldehyde, α-methyl-
Cinnamaldehyde, α-methyl-
More...

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

2697 [DBID]
112275_ALDRICH [DBID]
NSC 22283 [DBID]
W269700_ALDRICH [DBID]
ZINC04501386 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      yellow liquid OU Chemical Safety Data (No longer updated) More details
      Yellow liquid, cinnamon-like odour Food and Agriculture Organization of the United Nations alpha-Methylcinnamaldehyde

    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents,strong bases. OU Chemical Safety Data (No longer updated) More details

    • Toxicity:

      ORL-RAT LD50 2050 mg kg-1, SKN-RBT LD50 > 5000 mg kg-1 OU Chemical Safety Data (No longer updated) More details

    • Safety:

      26-37 Alfa Aesar A10429
      36/37/38 Alfa Aesar A10429
      H315-H319-H335 Alfa Aesar A10429
      Minimize contact. OU Chemical Safety Data (No longer updated) More details
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A10429
      Warning Alfa Aesar A10429
  • Gas Chromatography

    • Retention Index (Kovats):

      1265 (estimated with error: 45) NIST Spectra mainlib_291537, replib_70827, replib_229274

    • Retention Index (Normal Alkane):

      1309 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 80 C; End T: 200 C; End time: 20 min; CAS no: 101393; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Menon, A.N.; Chacko, S.; Narayanan, C.S., Free and glycosidically bound volatiles of cardamom (Eletteria cardamomum Maton var. miniscula Burkill), Flavour Fragr. J., 14, 1999, 65-68., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 101393; 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
      1303.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 260 C; CAS no: 101393; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      1330 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 101393; 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.) NIST Spectra nist ri
      1992 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 80 C; End T: 200 C; End time: 20 min; CAS no: 101393; Active phase: Carbowax; Carrier gas: N2; Data type: Normal alkane RI; Authors: Menon, A.N.; Chacko, S.; Narayanan, C.S., Free and glycosidically bound volatiles of cardamom (Eletteria cardamomum Maton var. miniscula Burkill), Flavour Fragr. J., 14, 1999, 65-68., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 101393; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) 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: 254.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.2±3.0 kJ/mol
Flash Point: 79.4±0.0 °C
Index of Refraction: 1.563
Molar Refractivity: 46.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 21.00
ACD/KOC (pH 5.5): 307.68
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 21.00
ACD/KOC (pH 7.4): 307.68
Polar Surface Area: 17 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 144.0±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.025  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  251.6 deg C
    VP  (exp database):  1.50E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  752.8
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1781 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-006  atm-m3/mole
   Group Method:   2.13E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.388E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -3.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0907
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9204  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8384  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7363
   Biowin6 (MITI Non-Linear Model):   0.8452
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5466
 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):  2 Pa (0.015 mm Hg)
  Log Koa (Koawin est  ): 6.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E-006 
       Octanol/air (Koa) model:  5.61E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.42E-005 
       Mackay model           :  0.00012 
       Octanol/air (Koa) model:  4.49E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.3932 E-12 cm3/molecule-sec
      Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.652 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.184000 E-17 cm3/molecule-sec
      Half-Life =     0.525 Days (at 7E11 mol/cm3)
      Half-Life =     12.593 Hrs
   Fraction sorbed to airborne particulates (phi): 8.71E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  180
      Log Koc:  2.255 

 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 = 1.121 (BCF = 13.22)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      333.6  hours   (13.9 days)
    Half-Life from Model Lake :       3740  hours   (155.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.67  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.398           3.73         1000       
   Water     28.3            360          1000       
   Soil      71.1            720          1000       
   Sediment  0.161           3.24e+003    0          
     Persistence Time: 436 hr

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