ChemSpider 2D Image | LICOCHALCONE D | C21H22O5

LICOCHALCONE D

  • Molecular FormulaC21H22O5
  • Average mass354.396 Da
  • Monoisotopic mass354.146729 Da
  • ChemSpider ID8648722

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(3,4-Dihydroxy-2-methoxyphenyl)-1-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-(3,4-Dihydroxy-2-methoxyphenyl)-1-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-(3,4-Dihydroxy-2-méthoxyphényl)-1-[4-hydroxy-3-(3-méthyl-2-butén-1-yl)phényl]-2-propén-1-one [French] [ACD/IUPAC Name]
144506-15-0 [RN]
2-Propen-1-one, 3-(3,4-dihydroxy-2-methoxyphenyl)-1-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-, (2E)- [ACD/Index Name]
LICOCHALCONE D
(E)-3-(3,4-dihydroxy-2-methoxyphenyl)-1-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
(E)-3-(3,4-dihydroxy-2-methoxy-phenyl)-1-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
2-Propen-1-one, 3-(3,4-dihydroxy-2-Methoxyphenyl)-1-[4-hydroxy-3-(3-Methyl-2-butenyl)p henyl]-, (E)-
2-PROPEN-1-ONE,3-(3,4-DIHYDROXY-2-METHOXYPHENYL)-1-[4-HYDROXY-3-(3-METHYL-2-BUTEN-1-YL)PHENYL]-,(2E)-

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

3P0SH94V09 [DBID]
UNII:3P0SH94V09 [DBID]
UNII-3P0SH94V09 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 590.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.3±3.0 kJ/mol
Flash Point: 208.8±23.6 °C
Index of Refraction: 1.641
Molar Refractivity: 102.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.66
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 450.92
ACD/KOC (pH 5.5): 2761.88
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 397.97
ACD/KOC (pH 7.4): 2437.54
Polar Surface Area: 87 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 284.9±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-012  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  3.912
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.942 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 :   5.49E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.609E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -17.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1197
   Biowin2 (Non-Linear Model)     :   0.9558
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4297  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4419  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1686
   Biowin6 (MITI Non-Linear Model):   0.0303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1938
 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):  2.24E-008 Pa (1.68E-010 mm Hg)
  Log Koa (Koawin est  ): 22.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  134 
       Octanol/air (Koa) model:  2.69E+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 = 309.0956 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 311.7556 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   24.915 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   24.702 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.049999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    45.099998 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    37.463 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    36.591 Min (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    :  1.941E+005
      Log Koc:  5.288 

 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 = 1.844 (BCF = 69.81)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  5.49E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.008E+016  hours   (8.365E+014 days)
    Half-Life from Model Lake :  2.19E+017  hours   (9.126E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       2.93e-009       0.356        1000       
   Water     10.3            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  5.99            8.1e+003     0          
     Persistence Time: 1.96e+003 hr

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