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ChemSpider 2D Image | 4-Chlorochalcone | C15H11ClO

4-Chlorochalcone

  • Molecular FormulaC15H11ClO
  • Average mass242.700 Da
  • Monoisotopic mass242.049850 Da
  • ChemSpider ID4526154

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(4-Chlorophenyl)-1-phenyl-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-(4-Chlorophényl)-1-phényl-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-(4-Chlorophenyl)-1-phenylprop-2-en-1-one [ACD/IUPAC Name]
(2E)-3-(4-Chlorphenyl)-1-phenyl-2-propen-1-on [German] [ACD/IUPAC Name]
(E)-3-(4-Chlorophenyl)-1-phenylprop-2-en-1-one [ACD/IUPAC Name]
2049160 [Beilstein]
213-476-1 [EINECS]
22252-16-0 [RN]
2-Propen-1-one, 3-(4-chlorophenyl)-1-phenyl-, (2E)- [ACD/Index Name]
4-Chlorochalcone [ACD/IUPAC Name]
More...

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

558311_ALDRICH [DBID]
AI3-19969 [DBID]
AIDS102795 [DBID]
AIDS-102795 [DBID]
BRN 1105953 [DBID]
C14585 [DBID]
NSC 636920 [DBID]
NSC636920 [DBID]
ZINC04242357 [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: 381.9±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 210.3±16.8 °C
Index of Refraction: 1.632
Molar Refractivity: 72.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 647.90
ACD/KOC (pH 5.5): 3581.61
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 647.90
ACD/KOC (pH 7.4): 3581.61
Polar Surface Area: 17 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 201.8±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000129 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):  5.499
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.957 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 :   1.72E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.138E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -5.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.453
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5845
   Biowin2 (Non-Linear Model)     :   0.2484
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4557  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3149  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2003
   Biowin6 (MITI Non-Linear Model):   0.0613
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7458
 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):  0.0172 Pa (0.000129 mm Hg)
  Log Koa (Koawin est  ): 9.453
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000174 
       Octanol/air (Koa) model:  0.000697 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00626 
       Mackay model           :  0.0138 
       Octanol/air (Koa) model:  0.0528 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.8070 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  25.4670 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.628 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.040 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): 0.01 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5815
      Log Koc:  3.765 

 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 = 1.773 (BCF = 59.23)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5305  hours   (221 days)
    Half-Life from Model Lake :   5.8E+004  hours   (2417 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.235           7.87         1000       
   Water     15              900          1000       
   Soil      77.7            1.8e+003     1000       
   Sediment  7.11            8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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