ChemSpider 2D Image | curcumol | C15H24O2

curcumol

  • Molecular FormulaC15H24O2
  • Average mass236.350 Da
  • Monoisotopic mass236.177628 Da
  • ChemSpider ID10226466

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

( -)-Curcumol
(-)-Curcumol
(1S,2S,5S,8R,9S)-2-methyl-6-methylidene-9-(propan-2-yl)-11-oxatricyclo[6.2.1.0¹,?]undecan-8-ol
(1S,2S,5S,9S)-9-Isopropyl-2-methyl-6-methylen-11-oxatricyclo[6.2.1.01,5]undecan-8-ol [German] [ACD/IUPAC Name]
(1S,2S,5S,9S)-9-Isopropyl-2-methyl-6-methylene-11-oxatricyclo[6.2.1.01,5]undecan-8-ol [ACD/IUPAC Name]
(1S,2S,5S,9S)-9-Isopropyl-2-méthyl-6-méthylène-11-oxatricyclo[6.2.1.01,5]undécan-8-ol [French] [ACD/IUPAC Name]
(3S,3aS,5S,6R,8aS)-Octahydro-3-methyl-8-methylene-5-(1-methylethyl)-6H-3a,6-epoxyazulen-6-ol
(3S,3aS,5S,8aS)-3-methyl-8-methylidene-5-(propan-2-yl)octahydro-6H-3a,6-epoxyazulen-6-ol
4871-97-0 [RN]
6H-3a,6-Epoxyazulen-6-ol, octahydro-3-methyl-8-methylene-5-(1-methylethyl)-, (3S,3aS,5S,8aS)- [ACD/Index Name]
More...

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

9190RTN07X [DBID]
UNII:9190RTN07X [DBID]
UNII-9190RTN07X [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Curcumol is a sesquiterpene originally isolated from curcuma rhizomes; shows anticancer activities both in vitro and in vivo. MedChem Express
      Curcumol is a sesquiterpene originally isolated from curcuma rhizomes; shows anticancer activities both in vitro and in vivo.; IC50 value:; Target: Anticancer natural compound; in vitro: Curcumol exhibited time- and concentration-dependent anti-proliferative effects in SPC-A-1 human lung adenocarcinoma cells with cell cycle arrest in the G0/G1 phase while apoptosis-induction was also confirmed with flow cytometry and morphological analyses [1]. MedChem Express HY-N0104
      Others MedChem Express HY-N0104

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

Density: 1.1±0.1 g/cm3
Boiling Point: 334.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 66.9±6.0 kJ/mol
Flash Point: 134.7±22.1 °C
Index of Refraction: 1.526
Molar Refractivity: 68.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.35
ACD/KOC (pH 5.5): 491.04
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.35
ACD/KOC (pH 7.4): 491.04
Polar Surface Area: 29 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 37.7±5.0 dyne/cm
Molar Volume: 221.8±5.0 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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.79E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000143 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  59.2
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.161 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.991E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -6.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0802
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2439  (months      )
   Biowin4 (Primary Survey Model) :   3.1901  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2249
   Biowin6 (MITI Non-Linear Model):   0.0459
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0029
 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):  0.0191 Pa (0.000143 mm Hg)
  Log Koa (Koawin est  ): 10.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000157 
       Octanol/air (Koa) model:  0.00271 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00565 
       Mackay model           :  0.0124 
       Octanol/air (Koa) model:  0.178 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.3437 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.618 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00904 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  108.3
      Log Koc:  2.035 

 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 = 2.173 (BCF = 149)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.564E+004  hours   (3152 days)
    Half-Life from Model Lake : 8.253E+005  hours   (3.439E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.033           2.84         1000       
   Water     11              1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  1.68            1.3e+004     0          
     Persistence Time: 2.18e+003 hr

Click to predict properties on the Chemicalize site


Advertisement