ChemSpider 2D Image | (-)-alpha-curcumene | C15H22

(-)-α-curcumene

  • Molecular FormulaC15H22
  • Average mass202.335 Da
  • Monoisotopic mass202.172150 Da
  • ChemSpider ID390812
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(-)-α-curcumene
1-Methyl-4-[(2R)-6-methyl-5-hepten-2-yl]benzene [ACD/IUPAC Name]
1-Méthyl-4-[(2R)-6-méthyl-5-heptén-2-yl]benzène [French] [ACD/IUPAC Name]
1-Methyl-4-[(2R)-6-methyl-5-hepten-2-yl]benzol [German] [ACD/IUPAC Name]
Benzene, 1-(1,5-dimethyl-4-hexenyl)-4-methyl-, (R)-
Benzene, 1-[(1R)-1,5-dimethyl-4-hexen-1-yl]-4-methyl- [ACD/Index Name]
(<i>R</i&gt;)-(-)-&α;-curcumene
(-)-&α;-curcumene
(-)-a-Curcumene
(R)-(-)-a-Curcumene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C09649 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 276.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 49.4±0.8 kJ/mol
Flash Point: 117.2±9.0 °C
Index of Refraction: 1.501
Molar Refractivity: 68.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.22
ACD/LogD (pH 5.5): 5.20
ACD/BCF (pH 5.5): 5230.58
ACD/KOC (pH 5.5): 15970.92
ACD/LogD (pH 7.4): 5.20
ACD/BCF (pH 7.4): 5230.58
ACD/KOC (pH 7.4): 15970.92
Polar Surface Area: 0 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 30.0±3.0 dyne/cm
Molar Volume: 231.7±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) =  6.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00829  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1798
       log Kow used: 6.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32741 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.95E-002  atm-m3/mole
   Group Method:   1.69E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.228E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.29  (KowWin est)
  Log Kaw used:  0.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7606
   Biowin2 (Non-Linear Model)     :   0.7841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6023  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4187  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2810
   Biowin6 (MITI Non-Linear Model):   0.2109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2590
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0513
     BioHC Half-Life (days)     :  11.2528

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.14 Pa (0.00853 mm Hg)
  Log Koa (Koawin est  ): 5.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.64E-006 
       Octanol/air (Koa) model:  2.37E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.53E-005 
       Mackay model           :  0.000211 
       Octanol/air (Koa) model:  1.89E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.5488 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.302 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000153 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.48E+004
      Log Koc:  4.395 

 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 = 4.146 (BCF = 1.398e+004)
       log Kow used: 6.29 (estimated)

 Volatilization from Water:
    Henry LC:  0.0169 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.501  hours
    Half-Life from Model Lake :      135.6  hours   (5.652 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    87.76  percent
    Total to Air:                5.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.013           0.513        1000       
   Water     2.88            900          1000       
   Soil      37.3            1.8e+003     1000       
   Sediment  59.8            8.1e+003     0          
     Persistence Time: 2.3e+003 hr




                    

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