ChemSpider 2D Image | 2',3,4,4',6'-Pentamethoxychalcone | C20H22O6

2',3,4,4',6'-Pentamethoxychalcone

  • Molecular FormulaC20H22O6
  • Average mass358.385 Da
  • Monoisotopic mass358.141632 Da
  • ChemSpider ID4508985

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(3,4-Dimethoxyphenyl)-1-(2,4,6-trimethoxyphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-(3,4-Dimethoxyphenyl)-1-(2,4,6-trimethoxyphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-(3,4-Diméthoxyphényl)-1-(2,4,6-triméthoxyphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-(3,4-Dimethoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one [ACD/IUPAC Name]
(E)-3-(3,4-Dimethoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one [ACD/IUPAC Name]
151703-85-4 [RN]
1OR CO1 EO1 BV1U1R CO1 DO1 &&E Form [WLN]
2',3,4,4',6'-Pentamethoxychalcone [ACD/IUPAC Name]
2-Propen-1-one, 3-(3,4-dimethoxyphenyl)-1-(2,4,6-trimethoxyphenyl)-, (2E)- [ACD/Index Name]
3168239 [Beilstein]
More...

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

AQ-358/41842921 [DBID]
NSC75527 [DBID]
ZINC04252699 [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: 538.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 236.1±30.2 °C
Index of Refraction: 1.562
Molar Refractivity: 100.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 93.82
ACD/KOC (pH 5.5): 898.23
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 93.82
ACD/KOC (pH 7.4): 898.23
Polar Surface Area: 63 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 309.8±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):  449.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-008  (Modified Grain method)
    Subcooled liquid VP: 4.92E-007 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):  5.172
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.99828 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 :   1.68E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.039E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -11.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2433
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0941  (months      )
   Biowin4 (Primary Survey Model) :   3.6940  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7953
   Biowin6 (MITI Non-Linear Model):   0.5941
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3122
 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):  6.56E-005 Pa (4.92E-007 mm Hg)
  Log Koa (Koawin est  ): 14.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0457 
       Octanol/air (Koa) model:  127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.623 
       Mackay model           :  0.785 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.8880 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 226.5480 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.573 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.567 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]
   Fraction sorbed to airborne particulates (phi): 0.704 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.931E+004
      Log Koc:  4.773 

 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 = 1.190 (BCF = 15.48)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.598E+009  hours   (2.749E+008 days)
    Half-Life from Model Lake : 7.197E+010  hours   (2.999E+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       2.59e-006       1.1          1000       
   Water     9.11            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.89            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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