ChemSpider 2D Image | 3',5'-Dichloro-2'-hydroxy-3,4,5-trimethoxychalcone | C18H16Cl2O5

3',5'-Dichloro-2'-hydroxy-3,4,5-trimethoxychalcone

  • Molecular FormulaC18H16Cl2O5
  • Average mass383.223 Da
  • Monoisotopic mass382.037476 Da
  • ChemSpider ID4582367

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-(3,5-Dichlor-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-(3,5-Dichloro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(3,5-Dichloro-2-hydroxyphényl)-3-(3,4,5-triméthoxyphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1-(3,5-Dichloro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one [ACD/IUPAC Name]
(E)-1-(3,5-Dichloro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one [ACD/IUPAC Name]
1199795-59-9 [RN]
2-Propen-1-one, 1-(3,5-dichloro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)-, (2E)- [ACD/Index Name]
3',5'-Dichloro-2'-hydroxy-3,4,5-trimethoxychalcone [ACD/IUPAC Name]
9512247 [Beilstein]
MFCD03412373 [MDL number]
More...

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

NSC718499 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 542.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.2±3.0 kJ/mol
Flash Point: 282.0±30.1 °C
Index of Refraction: 1.612
Molar Refractivity: 98.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.50
ACD/LogD (pH 5.5): 4.75
ACD/BCF (pH 5.5): 2118.01
ACD/KOC (pH 5.5): 7187.52
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 65.89
ACD/KOC (pH 7.4): 223.59
Polar Surface Area: 65 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 284.2±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-010  (Modified Grain method)
    Subcooled liquid VP: 1.73E-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):  1.286
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.663 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 :   3.45E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.450E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -9.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7186
   Biowin2 (Non-Linear Model)     :   0.6762
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7986  (months      )
   Biowin4 (Primary Survey Model) :   3.2130  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3985
   Biowin6 (MITI Non-Linear Model):   0.0435
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5131
 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):  2.31E-006 Pa (1.73E-008 mm Hg)
  Log Koa (Koawin est  ): 14.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3 
       Octanol/air (Koa) model:  97.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.5168 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 218.1767 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.596 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.588 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): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.627E+004
      Log Koc:  4.419 

 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 = 1.721 (BCF = 52.58)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.322E+008  hours   (1.384E+007 days)
    Half-Life from Model Lake : 3.624E+009  hours   (1.51E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       0.000961        1.14         1000       
   Water     7.15            1.44e+003    1000       
   Soil      80.3            2.88e+003    1000       
   Sediment  12.5            1.3e+004     0          
     Persistence Time: 3.18e+003 hr

Click to predict properties on the Chemicalize site


Advertisement