ChemSpider 2D Image | Dihydrocurcumin | C21H22O6

Dihydrocurcumin

  • Molecular FormulaC21H22O6
  • Average mass370.396 Da
  • Monoisotopic mass370.141632 Da
  • ChemSpider ID8604661
  • Double-bond stereo - Double-bond stereo


More details:






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

(1E)-1,7-Bis(4-hydroxy-3-methoxyphenyl)-1-hepten-3,5-dion [German] [ACD/IUPAC Name]
(1E)-1,7-Bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione [ACD/IUPAC Name]
(1E)-1,7-Bis(4-hydroxy-3-méthoxyphényl)-1-heptène-3,5-dione [French] [ACD/IUPAC Name]
1-Heptene-3,5-dione, 1,7-bis(4-hydroxy-3-methoxyphenyl)-, (1E)- [ACD/Index Name]
76474-56-1 [RN]
Dihydrocurcumin
(1E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione
(E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione
(E)-1,7-bis(4-hydroxy-3-methoxy-phenyl)hept-1-ene-3,5-dione
1,2-Dihydrocurcumin
More...

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

4YU9OA673J [DBID]
UNII:4YU9OA673J [DBID]
UNII-4YU9OA673J [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 577.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.7±3.0 kJ/mol
Flash Point: 202.6±23.6 °C
Index of Refraction: 1.607
Molar Refractivity: 102.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.83
ACD/KOC (pH 5.5): 441.82
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 32.42
ACD/KOC (pH 7.4): 411.23
Polar Surface Area: 93 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 296.2±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-012  (Modified Grain method)
    Subcooled liquid VP: 1.74E-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):  8.397
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.459 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 :   3.20E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.126E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -18.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.093
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1350
   Biowin2 (Non-Linear Model)     :   0.9767
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2573  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4340  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4702
   Biowin6 (MITI Non-Linear Model):   0.2096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3788
 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):  2.32E-008 Pa (1.74E-010 mm Hg)
  Log Koa (Koawin est  ): 22.093
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  129 
       Octanol/air (Koa) model:  3.04E+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 = 121.6177 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 128.4577 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.055 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.999 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 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 = 1.774 (BCF = 59.44)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.521E+017  hours   (1.467E+016 days)
    Half-Life from Model Lake : 3.841E+018  hours   (1.601E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       1.79e-010       1.95         1000       
   Water     12.2            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.447           8.1e+003     0          
     Persistence Time: 1.81e+003 hr




                    

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