ChemSpider 2D Image | (-)-Myrtenal | C10H14O

(-)-Myrtenal

  • Molecular FormulaC10H14O
  • Average mass150.218 Da
  • Monoisotopic mass150.104462 Da
  • ChemSpider ID1013322

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(-)-Myrtenal
(1R)-(-)-Myrtenal
(1R)-(-)-MYRTENOL
(1R)-2-Pinen-10-al
(1R)-6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-carboxaldehyde
(1R,5S)-6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-carbaldehyd [German] [ACD/IUPAC Name]
(1R,5S)-6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde [ACD/IUPAC Name]
(1R,5S)-6,6-Diméthylbicyclo[3.1.1]hept-2-ène-2-carbaldéhyde [French] [ACD/IUPAC Name]
18486-69-6 [RN]
209-274-8 [EINECS]
More...

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

2961587 [DBID]
3395 [DBID]
MFCD00074768 [DBID]
ZINC00968031 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      1167 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 250 C; End time: 5 min; CAS no: 23727164; Active phase: DB-1; Data type: Normal alkane RI; Authors: Binder, R.G.; Flath, R.A.; Mon, T.R., Volatile components of bittermelon, J. Agric. Food Chem., 37(2), 1989, 418-420.) NIST Spectra nist ri
      1168 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 23727164; Active phase: DB-1; Data type: Normal alkane RI; Authors: Binder, R.G.; Flath, R.A.; Mon, T.R., Volatile components of bittermelon, J. Agric. Food Chem., 37(2), 1989, 418-420.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 215.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.2±3.0 kJ/mol
Flash Point: 78.9±0.0 °C
Index of Refraction: 1.562
Molar Refractivity: 45.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 51.54
ACD/KOC (pH 5.5): 585.00
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 51.54
ACD/KOC (pH 7.4): 585.00
Polar Surface Area: 17 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 141.5±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) =  2.78
    Log Kow (Exper. database match) =  2.98
       Exper. Ref:  Griffin,S et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.128  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  220.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  215.9
       log Kow used: 2.98 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  731.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.04E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.172E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (exp database)
  Log Kaw used:  -2.541  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7767
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6774  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6742  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8156
   Biowin6 (MITI Non-Linear Model):   0.8338
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2306
 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):  15.9 Pa (0.119 mm Hg)
  Log Koa (Koawin est  ): 5.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E-007 
       Octanol/air (Koa) model:  8.15E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.83E-006 
       Mackay model           :  1.51E-005 
       Octanol/air (Koa) model:  6.52E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.1357 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.560 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.183000 E-17 cm3/molecule-sec
      Half-Life =     0.969 Days (at 7E11 mol/cm3)
      Half-Life =     23.249 Hrs
   Fraction sorbed to airborne particulates (phi): 1.1E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  146.8
      Log Koc:  2.167 

 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 = 1.595 (BCF = 39.32)
       log Kow used: 2.98 (expkow database)

 Volatilization from Water:
    Henry LC:  7.04E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.44  hours
    Half-Life from Model Lake :      227.6  hours   (9.484 days)

 Removal In Wastewater Treatment:
    Total removal:               8.84  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.29  percent
    Total to Air:                3.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.279           4.2          1000       
   Water     16.7            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  0.365           8.1e+003     0          
     Persistence Time: 906 hr

Click to predict properties on the Chemicalize site


Advertisement