ChemSpider 2D Image | Curcumin | C21H20O6

Curcumin

  • Molecular FormulaC21H20O6
  • Average mass368.380 Da
  • Monoisotopic mass368.125977 Da
  • ChemSpider ID5036868

  • Double-bond stereo - Double-bond stereo

More details:

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

(1Z,6Z)-1,7-Bis(4-hydroxy-3-methoxyphenyl)-1,6-heptadien-3,5-dion [German] [ACD/IUPAC Name]
(1Z,6Z)-1,7-Bis(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione [ACD/IUPAC Name]
(1Z,6Z)-1,7-Bis(4-hydroxy-3-méthoxyphényl)-1,6-heptadiène-3,5-dione [French] [ACD/IUPAC Name]
1,6-Heptadiene-3,5-dione, 1,7-bis(4-hydroxy-3-methoxyphenyl)-, (1Z,6Z)- [ACD/Index Name]
458-37-7 [RN]
Curcumin [Wiki]
1,7-bis(4-hydroxy-3-methoxyphenyl)-1E,6E-heptadiene-3,5-dione

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

NCGC00017159-01 [DBID]
TNP00001 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 591.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 208.9±23.6 °C
Index of Refraction: 1.643
Molar Refractivity: 104.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 52.05
ACD/KOC (pH 5.5): 588.53
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 40.49
ACD/KOC (pH 7.4): 457.87
Polar Surface Area: 93 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 287.9±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-012  (Modified Grain method)
    MP  (exp database):  183 deg C
    Subcooled liquid VP: 1.37E-010 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):  7.475
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.554 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Diketones
       Phenols
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.04E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.997E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -19.541  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.831
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0813
   Biowin2 (Non-Linear Model)     :   0.9603
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3366  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5054  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4949
   Biowin6 (MITI Non-Linear Model):   0.1799
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4301
 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):  1.83E-008 Pa (1.37E-010 mm Hg)
  Log Koa (Koawin est  ): 22.831
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  164 
       Octanol/air (Koa) model:  1.66E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.1909 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 171.8709 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.811 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.747 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5161
      Log Koc:  3.713 

 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 = 1.831 (BCF = 67.73)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  7.04E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.596E+018  hours   (6.651E+016 days)
    Half-Life from Model Lake : 1.741E+019  hours   (7.256E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       1.72e-011       1.44         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.53            8.1e+003     0          
     Persistence Time: 1.82e+003 hr

Click to predict properties on the Chemicalize site


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