ChemSpider 2D Image | Cardamomin | C16H14O4

Cardamomin

  • Molecular FormulaC16H14O4
  • Average mass270.280 Da
  • Monoisotopic mass270.089203 Da
  • ChemSpider ID557026
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-1-(2,4-Dihydroxy-6-methoxyphenyl)-3-phenyl-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-(2,4-Dihydroxy-6-methoxyphenyl)-3-phenyl-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(2,4-Dihydroxy-6-méthoxyphényl)-3-phényl-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1-(2,4-Dihydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one
(E)-1-(2,4-Dihydroxy-6-methoxyphenyl)-3-phenyl-2-propen-1-one
2-Propen-1-one, 1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenyl-, (2E)- [ACD/Index Name]
Cardamomin [Wiki]
(E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one
(E)-1-(2,4-dihydroxy-6-methoxy-phenyl)-3-phenyl-prop-2-en-1-one
(E)-1-(2,4-Dihydroxy-6-methoxy-phenyl)-3-phenylpropenone
More...

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

AIDS345183 [DBID]
AIDS-345183 [DBID]
ZINC04716487 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 484.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 182.7±22.2 °C
Index of Refraction: 1.658
Molar Refractivity: 77.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 439.08
ACD/KOC (pH 5.5): 2672.03
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 81.92
ACD/KOC (pH 7.4): 498.53
Polar Surface Area: 67 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 210.7±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-009  (Modified Grain method)
    Subcooled liquid VP: 8.58E-008 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):  63.7
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2522.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.245E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -11.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1173
   Biowin2 (Non-Linear Model)     :   0.9899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6560  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5969  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4198
   Biowin6 (MITI Non-Linear Model):   0.2267
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1072
 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):  1.14E-005 Pa (8.58E-008 mm Hg)
  Log Koa (Koawin est  ): 14.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.262 
       Octanol/air (Koa) model:  114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.905 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.8496 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 223.5096 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.581 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.574 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): 0.93 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6986
      Log Koc:  3.844 

 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 = 1.197 (BCF = 15.75)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.147E+009  hours   (2.145E+008 days)
    Half-Life from Model Lake : 5.615E+010  hours   (2.34E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       1.87e-005       1.11         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.941           8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

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