ChemSpider 2D Image | Curcumin | C21H20O6

Curcumin

  • Molecular FormulaC21H20O6
  • Average mass368.380 Da
  • Monoisotopic mass368.125977 Da
  • ChemSpider ID4445080

  • Double-bond stereo - Double-bond stereo

More details:

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

Curcumin (Tautomeric form) [REDIRECT]
(1E,4Z,6E)-5-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1,4,6-heptatrien-3-on [German] [ACD/IUPAC Name]
(1E,4Z,6E)-5-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1,4,6-heptatrien-3-one [ACD/IUPAC Name]
(1E,4Z,6E)-5-Hydroxy-1,7-bis(4-hydroxy-3-méthoxyphényl)-1,4,6-heptatrién-3-one [French] [ACD/IUPAC Name]
(1E,4Z,6E)-5-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
1,4,6-Heptatrien-3-one, 5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-, (1E,4Z,6E)- [ACD/Index Name]
Curcumin [Wiki]
IN00142
(1E,4Z,6E)-5-Hydroxy-1,7-bis-(4-hydroxy-3-methoxy-phenyl)-hepta-1,4,6-trien-3-one
(1z,4z,6e)-5-Hydroxy-1,7-Bis(4-Hydroxy-3-Methoxyphenyl)hepta-1,4,6-Trien-3-One
More...

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

C.I. 75300 [DBID]
C10443 [DBID]
SDCCGMLS-0066836.P001 [DBID]
ZINC00899824 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 593.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.0±3.0 kJ/mol
Flash Point: 209.7±23.6 °C
Index of Refraction: 1.672
Molar Refractivity: 105.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 59.22
ACD/KOC (pH 5.5): 645.83
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 52.18
ACD/KOC (pH 7.4): 569.06
Polar Surface Area: 96 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 57.8±3.0 dyne/cm
Molar Volume: 281.7±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-014  (Modified Grain method)
    Subcooled liquid VP: 4.99E-012 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):  29.27
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2521 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.322E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -19.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2332
   Biowin2 (Non-Linear Model)     :   0.9915
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5191  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6571  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4950
   Biowin6 (MITI Non-Linear Model):   0.1484
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0049
 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):  6.65E-010 Pa (4.99E-012 mm Hg)
  Log Koa (Koawin est  ): 22.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.51E+003 
       Octanol/air (Koa) model:  6.08E+009 
   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 = 142.5255 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 145.1855 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.901 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.884 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.770000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    11.820000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.554 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.327 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    :  2762
      Log Koc:  3.441 

 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 = 1.296 (BCF = 19.78)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.84E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.926E+018  hours   (1.219E+017 days)
    Half-Life from Model Lake : 3.192E+019  hours   (1.33E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       8.72e-010       1.06         1000       
   Water     15.2            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  0.148           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

Click to predict properties on the Chemicalize site


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