Curcumin C21H20O6 structure

C21H20O6 structure
Molecular Formula C21H20O6
Average mass 368.380 Da
Density 1.3±0.1 g/cm3
Boiling Point 591.4±50.0 °C at 760 mmHg
Flash Point 208.9±23.6 °C
Molar Refractivity 104.0±0.3 cm3
Polarizability 41.2±0.5 10-24cm3
Surface Tension 54.3±3.0 dyne/cm
Molar Volume 287.9±3.0 cm3
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      183 °C TCI C0434
      170-175 °C Alfa Aesar
      180 °C Oxford University Chemical Safety Data (No longer updated) More details
      183 °C LKT Labs
      [C8069]
      ,
      [C8070]
      180 °C Jean-Claude Bradley Open Melting Point Dataset 14753
      183 °C Jean-Claude Bradley Open Melting Point Dataset 25369
      173 °C Jean-Claude Bradley Open Melting Point Dataset 6684
      170-175 °C Alfa Aesar B21573
      175 °C Biosynth Q-200901
      183 °C LabNetwork LN00193260
      183 °C Indofine
      [C-004]
      ,
      [024739S]
      ,
      [NR-011]
      183 °C FooDB FDB012292
    • Experimental Flash Point:

      209 °C Biosynth Q-200901
    • Experimental Gravity:

      209 g/mL Biosynth Q-200901
    • Experimental Solubility:

      DMSO:25 mg/ml ; ethanol:10 mg/ml;water:< 0.1 mg/ml; chloroform MedChem Express http://www.medchemexpress.com/Geniposide.html, HY-N0005
      ethanol: 10 mg/mL Indofine
      [024739S]
      ,
      [C-004]
      ,
      [NR-011]
      Insoluble in water Indofine
      [024739S]
      ,
      [C-004]
      ,
      [NR-011]
      Insoluble in water. Soluble in ethanol (10mg/mL), DMSO (74mg/mL), chloroform, acetone, DMF. Soluble in 0.1 M NaOH to 3 mg/mL-do not store more than 12 hours. LKT Labs
      [C8069]
      Insoluble in water. Soluble in ethanol, DMSO. LKT Labs
      [C8070]
      Soluble to 10 mM in DMSO and to 5 mM in ethanol Tocris Bioscience 2841
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      orange crystalline powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but may be light sensitive. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-MUS LD50 > 2000 mg kg-1, IPR-MUS LD50 1500 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      26-36/37 Alfa Aesar B21573
      26-37-60 Alfa Aesar B21573
      36/37/38 Alfa Aesar B21573
      36/37/38 LKT Labs
      [C8070]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B21573
      GHS07 Biosynth Q-200901
      H315 H319 H335 LKT Labs
      [C8069]
      ,
      [C8070]
      H315; H319; H335 Biosynth Q-200901
      H315-H319-H335 Alfa Aesar B21573
      Irritant SynQuest 2920-1-E1, 82529
      None LKT Labs
      [C8069]
      ,
      [C8070]
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-200901
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B21573
      R36/37/38 LKT Labs
      [C8069]
      Safety glasses. Do not breathe dust. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar B21573
      Warning Biosynth Q-200901
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B21573
      Xi LKT Labs
      [C8069]
      ,
      [C8070]
    • Compound Source:

      Isol. from Curcuma zedoaria (turmeric), other Curcuma spp. and other spp. Zerenex Molecular
      [ZBioX-0548]
    • Bio Activity:

      Antiinflammatory agent; Zerenex Molecular
      [ZBioX-0548]
      Antitumor, anti-inflammatory and antioxidant Tocris Bioscience 2841
      Antitumor, anti-inflammatory and antioxidant agent. Downregulates expression of reactive-oxygen-generating enzymes (cyclooxygenase, lipoxygenase, iNOS), TNF?, IL-1, IL-6, PKC, EGFR, NF-?B, I?B kinase
      and more. Upregulates expression of PPAR?, p53, Nrf2. Also displays antimicrobial, antidiabetic neuro- and cardioprotective properties in vivo. Tocris Bioscience 2841
      Antitumor, anti-inflammatory and antioxidant agent. Downregulates expression of reactive-oxygen-generating enzymes (cyclooxygenase, lipoxygenase, iNOS), TNF?, IL-1, IL-6, PKC, EGFR, NF-?B, I?B kinase and more. Upregulates expression of PPAR?, p53, Nrf2. Also displays antimicrobial, antidiabetic neuro- and cardioprotective properties in vivo. Tocris Bioscience 2841
      Apoptosis Tocris Bioscience 2841
      Apoptosis Inducers Tocris Bioscience 2841
      Cell Biology Tocris Bioscience 2841
      Curcumin is a natural phenolic compound with impressive antioxidant properties. MedChem Express http://www.medchemexpress.com/Geniposide.html, HY-N0005
      Curcumin is a natural phenolic compound with impressive antioxidant properties. Curcumin is recently proved to exert its chemopreventive effects partly through the activation of nuclear factor (erythroid-2 related) factor 2 (Nrf2).;IC50 Value:;Target: Nrf2 Curcumin possesses chemopreventive properties against several types of cancer, but the molecular mechanisms by which it induces apoptosis of cancer cells and inhibits cancer cell proliferation are not clearly understood. ;In vitro: curcumin induced the expression of forkhead box protein O1 (FOXO1) through activation of extracellular signal-regulated kinase 1/2 signaling. Curcumin inhibited cell proliferation, which was associated with upregulation of the cyclin-dependent kinase inhibitors, p27 and p21, and downregulation of cyclin D1 [2]. Treatment of AGS and HT-29 cells with curcumin enhanced the cleavage of procaspase-3, -7, -8 and -9. Meanwhile, curcumin induced endoplasmic reticulum (ER) stress and mitochondrial dysfunction MedChem Express HY-N0005
      Keap1-Nrf2 MedChem Express HY-N0005
      NF-kB MedChem Express HY-N0005
      NF-kB; MedChem Express HY-N0005
  • Gas Chromatography

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

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




 

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