ChemSpider 2D Image | Bisdemethoxycurcumin | C19H16O4


  • Molecular FormulaC19H16O4
  • Average mass308.328 Da
  • Monoisotopic mass308.104858 Da
  • ChemSpider ID4474770
  • Double-bond stereo - Double-bond stereo

More details:

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

(1E,6E)-1,7-Bis(4-hydroxyphenyl)-1,6-heptadien-3,5-dion [German] [ACD/IUPAC Name]
(1E,6E)-1,7-Bis(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione [ACD/IUPAC Name]
(1E,6E)-1,7-Bis(4-hydroxyphényl)-1,6-heptadiène-3,5-dione [French] [ACD/IUPAC Name]
1,6-Heptadiene-3,5-dione, 1,7-bis(4-hydroxyphenyl)-, (1E,6E)- [ACD/Index Name]
1,6-Heptadiene-3,5-dione, 1,7-bis(4-hydroxyphenyl)-, (E,E)-

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

AIDS110024 [DBID]
AIDS-110024 [DBID]
NSC687839 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 551.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 301.3±25.2 °C
Index of Refraction: 1.680
Molar Refractivity: 90.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 82.20
ACD/KOC (pH 5.5): 816.76
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 73.59
ACD/KOC (pH 7.4): 731.23
Polar Surface Area: 75 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 60.2±3.0 dyne/cm
Molar Volume: 239.9±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.69E-011  (Modified Grain method)
    Subcooled liquid VP: 3.33E-009 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):  32.69
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55.016 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.821E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -17.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8460
   Biowin2 (Non-Linear Model)     :   0.3873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5856  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4378  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2987
   Biowin6 (MITI Non-Linear Model):   0.0973
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8178
 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):  4.44E-007 Pa (3.33E-009 mm Hg)
  Log Koa (Koawin est  ): 20.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.76 
       Octanol/air (Koa) model:  1.3E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.9911 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 178.6711 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.778 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.718 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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9775
      Log Koc:  3.990 

 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 = 2.100 (BCF = 126)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.115E+015  hours   (2.131E+014 days)
    Half-Life from Model Lake :  5.58E+016  hours   (2.325E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       5.24e-010       1.39         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.15            8.1e+003     0          
     Persistence Time: 1.85e+003 hr


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