ChemSpider 2D Image | (R)-(−)-alpha-Phellandrene | C10H16

(R)-(−)-α-Phellandrene

  • Molecular FormulaC10H16
  • Average mass136.234 Da
  • Monoisotopic mass136.125198 Da
  • ChemSpider ID390915
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(R)-(−)-α-Phellandrene
(-)-?-phellandrene
(−)-p-Mentha-1,5-diene
(-)-P-MENTHA-1,5-DIENE
(-)-α-phellandrene
(-)-α-Phellandrene
(4R)-p-mentha-1,5-diene
(5R)-5-Isopropyl-2-methyl-1,3-cyclohexadien [German] [ACD/IUPAC Name]
(5R)-5-Isopropyl-2-methyl-1,3-cyclohexadiene [ACD/IUPAC Name]
(5R)-5-Isopropyl-2-méthyl-1,3-cyclohexadiène [French] [ACD/IUPAC Name]
More...

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

56UV8X65K0 [DBID]
77429_FLUKA [DBID]
77430_FLUKA [DBID]
C09875 [DBID]
C11391 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1012 (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: 5 K/min; Start T: 60 C; End T: 250 C; CAS no: 4221981; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Salehi, P.; Asghari, B.; Mohammadi, F., Hydrodistillation-Headspace Solvent Microextraction: An Efficient Method for Analysis of the Essential Oil from the Seeds of Foeniculum vulgare Mill., Chromatographia, 65, 2007, 119-122.) NIST Spectra nist ri
      992 (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: 3 K/min; Start T: 60 C; End T: 200 C; Start time: 4 min; CAS no: 4221981; Active phase: SE-30; Carrier gas: Helium; Phase thickness: 0.20 um; Data type: Normal alkane RI; Authors: Prikhod'ko, A.B.; Klyuev, N.A.; Volkovich, S.V.; Emets, T.I.; Petrenko, V.V.; Dolya, E.V., Component composition od the essential oil of Thymus dimorphus, Chem. Nat. Comp., 35(1), 1999, 46-51.) NIST Spectra nist ri
      999 (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: 3 K/min; Start T: 40 C; End T: 220 C; End time: 10 min; Start time: 5 min; CAS no: 4221981; Active phase: HP-5MS; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Vichi, S.; Riu-Aumatell, M.; Mora-Pons, M.; Buxaderas, S.; Lopez-Tamames, E., Characterization of Volatiles in Different Dry Gins, J. Agric. Food Chem., 53, 2005, 10154-10160.) NIST Spectra nist ri
      1159 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 220 C; End time: 10 min; Start time: 5 min; CAS no: 4221981; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Vichi, S.; Riu-Aumatell, M.; Mora-Pons, M.; Buxaderas, S.; Lopez-Tamames, E., Characterization of Volatiles in Different Dry Gins, J. Agric. Food Chem., 53, 2005, 10154-10160.) NIST Spectra nist ri
      1154 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 180 C; Start time: 4 min; CAS no: 4221981; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Kawakami, M.; Kobayashi, A., Volatitle constituents of greem mate and roasted mate, J. Agric. Food Chem., 39(7), 1991, 1275-1279.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 171.5±0.0 °C at 760 mmHg
Vapour Pressure: 1.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 39.1±0.8 kJ/mol
Flash Point: 43.7±13.0 °C
Index of Refraction: 1.469
Molar Refractivity: 45.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 561.14
ACD/KOC (pH 5.5): 3231.36
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 561.14
ACD/KOC (pH 7.4): 3231.36
Polar Surface Area: 0 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 26.0±3.0 dyne/cm
Molar Volume: 163.1±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  165.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -40.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  172 deg C
    VP  (exp database):  1.40E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.862
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.447 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.196E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  1.102  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6827
   Biowin2 (Non-Linear Model)     :   0.7454
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8981  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6512  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3081
   Biowin6 (MITI Non-Linear Model):   0.2216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1304
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5862
     BioHC Half-Life (days)     :   3.8563

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  187 Pa (1.4 mm Hg)
  Log Koa (Koawin est  ): 3.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E-008 
       Octanol/air (Koa) model:  8.09E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.8E-007 
       Mackay model           :  1.29E-006 
       Octanol/air (Koa) model:  6.47E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.9406 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.652 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   100.000000 E-17 cm3/molecule-sec
      Half-Life =     0.011 Days (at 7E11 mol/cm3)
      Half-Life =     16.502 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 9.33E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1324
      Log Koc:  3.122 

 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 = 2.857 (BCF = 719.1)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  0.309 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.193  hours
    Half-Life from Model Lake :      110.9  hours   (4.62 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.40  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:    37.75  percent
    Total to Air:               61.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0136          0.0223       1000       
   Water     34.9            360          1000       
   Soil      47.6            720          1000       
   Sediment  17.4            3.24e+003    0          
     Persistence Time: 174 hr




                    

Click to predict properties on the Chemicalize site






Advertisement