ChemSpider 2D Image | 4'-Chloro-4-methoxychalcone | C16H13ClO2

4'-Chloro-4-methoxychalcone

  • Molecular FormulaC16H13ClO2
  • Average mass272.726 Da
  • Monoisotopic mass272.060394 Da
  • ChemSpider ID4494727

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-(4-Chlorophenyl)-3-(4-methoxyphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(4-Chlorophényl)-3-(4-méthoxyphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1-(4-Chlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one [ACD/IUPAC Name]
(2E)-1-(4-Chlorphenyl)-3-(4-methoxyphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(E)-1-(4-Chlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one [ACD/IUPAC Name]
2-Propen-1-one, 1-(4-chlorophenyl)-3-(4-methoxyphenyl)-, (2E)- [ACD/Index Name]
3136969 [Beilstein]
4'-Chloro-4-methoxychalcone [ACD/IUPAC Name]
6552-63-2 [RN]
GR DV1U1R DO1 &&E Form [WLN]
More...

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

BIM-0006565.P001 [DBID]
NSC83482 [DBID]
ZINC04252526 [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: 434.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 176.1±27.7 °C
Index of Refraction: 1.614
Molar Refractivity: 78.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 4.15
ACD/BCF (pH 5.5): 839.51
ACD/KOC (pH 5.5): 4311.40
ACD/LogD (pH 7.4): 4.15
ACD/BCF (pH 7.4): 839.51
ACD/KOC (pH 7.4): 4311.40
Polar Surface Area: 26 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 225.8±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-006  (Modified Grain method)
    Subcooled liquid VP: 3.52E-005 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):  3.186
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1499 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 :   1.02E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.796E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -6.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5740
   Biowin2 (Non-Linear Model)     :   0.2527
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3093  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3438  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2984
   Biowin6 (MITI Non-Linear Model):   0.0852
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7701
 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):  0.00469 Pa (3.52E-005 mm Hg)
  Log Koa (Koawin est  ): 10.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000639 
       Octanol/air (Koa) model:  0.0141 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0226 
       Mackay model           :  0.0486 
       Octanol/air (Koa) model:  0.531 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.0371 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  44.6971 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.053 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.872 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): 0.0356 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4139
      Log Koc:  3.617 

 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 = 1.835 (BCF = 68.36)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.48E+004  hours   (3950 days)
    Half-Life from Model Lake : 1.034E+006  hours   (4.309E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.0522          4.95         1000       
   Water     11.8            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  6.73            8.1e+003     0          
     Persistence Time: 1.65e+003 hr

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