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Search term: 36062-04-1 (Found by approved synonym)
ChemSpider 2D Image | Tetrahydrocurcumin | C21H24O6

Tetrahydrocurcumin

  • Molecular FormulaC21H24O6
  • Average mass372.412 Da
  • Monoisotopic mass372.157288 Da
  • ChemSpider ID110569

More details:

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

Tetrahydrocurcumin
1,7-Bis(4-hydroxy-3-methoxyphenyl)-3,5-heptandion [German] [ACD/IUPAC Name]
1,7-Bis(4-hydroxy-3-methoxyphenyl)-3,5-heptanedione [ACD/IUPAC Name]
1,7-Bis(4-hydroxy-3-méthoxyphényl)-3,5-heptanedione [French] [ACD/IUPAC Name]
1OR BQ E2V1V2R DQ CO1 [WLN]
3,5-Heptanedione, 1,7-bis(4-hydroxy-3-methoxyphenyl)- [ACD/Index Name]
3485469 [Beilstein]
36062-04-1 [RN]
609-201-3 [EINECS]
HZIV 81-2
More...

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

00U0645U03 [DBID]
NSC687845 [DBID]
AIDS110028 [DBID]
AIDS-110028 [DBID]
AP-123/42300632 [DBID]
EPA Pesticide Chemical Code 079011 [DBID]
NSC 687845 [DBID]
UNII:00U0645U03 [DBID]
UNII-00U0645U03 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A <locant>beta</locant>-diketone that is curcumin in which both of the double bonds have been reduced to single bonds. ChEBI CHEBI:67263
      A beta-diketone that is curcumin in which both of the double bonds have been reduced to single bonds. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67263, CHEBI:67263

    • Bio Activity:

      Others MedChem Express HY-N0893
      Tetrahydrocurcumin is one of the major metabolites of Curcumin; apoptosis inducer and has been demonstrated to be an antioxidant. MedChem Express
      Tetrahydrocurcumin is one of the major metabolites of Curcumin; apoptosis inducer and has been demonstrated to be an antioxidant.; IC50 value:; Target:; in vitro: HC exhibited significant cell growth inhibition by inducing MCF-7 cells to undergo mitochondrial apoptosis and G2/M arrest. MedChem Express HY-N0893

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

Density: 1.2±0.1 g/cm3
Boiling Point: 564.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.9±3.0 kJ/mol
Flash Point: 196.2±22.2 °C
Index of Refraction: 1.575
Molar Refractivity: 100.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.56
ACD/KOC (pH 5.5): 439.45
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 33.71
ACD/KOC (pH 7.4): 428.55
Polar Surface Area: 93 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 304.6±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-012  (Modified Grain method)
    Subcooled liquid VP: 2.22E-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):  9.434
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  234.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Diketones
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.713E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -18.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1887
   Biowin2 (Non-Linear Model)     :   0.9864
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1780  (months      )
   Biowin4 (Primary Survey Model) :   3.3625  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4456
   Biowin6 (MITI Non-Linear Model):   0.2428
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3276
 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):  2.96E-008 Pa (2.22E-010 mm Hg)
  Log Koa (Koawin est  ): 21.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  101 
       Octanol/air (Koa) model:  5.71E+008 
   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 =  85.0446 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.509 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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 = 1.717 (BCF = 52.17)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.792E+016  hours   (3.247E+015 days)
    Half-Life from Model Lake : 8.501E+017  hours   (3.542E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       4.18e-010       3.02         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.355           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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