ChemSpider 2D Image | (1E)-1-(2-Chlorophenyl)-1,4-pentadien-3-one | C11H9ClO

(1E)-1-(2-Chlorophenyl)-1,4-pentadien-3-one

  • Molecular FormulaC11H9ClO
  • Average mass192.642 Da
  • Monoisotopic mass192.034195 Da
  • ChemSpider ID9840292

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-1-(2-Chlorophenyl)-1,4-pentadien-3-one [ACD/IUPAC Name]
(1E)-1-(2-Chlorophényl)-1,4-pentadién-3-one [French] [ACD/IUPAC Name]
(1E)-1-(2-chlorophenyl)penta-1,4-dien-3-one
(1E)-1-(2-Chlorphenyl)-1,4-pentadien-3-on [German] [ACD/IUPAC Name]
1,4-Pentadien-3-one, 1-(2-chlorophenyl)-, (1E)- [ACD/Index Name]
1-(2'-chlorophenyl)penta-1,4-dien-3-one
866886-05-7 [RN]
CHEMBL224976
MFCD27930602

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

Density: 1.1±0.1 g/cm3
Boiling Point: 307.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 157.6±14.3 °C
Index of Refraction: 1.584
Molar Refractivity: 56.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 129.90
ACD/KOC (pH 5.5): 1133.77
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 129.90
ACD/KOC (pH 7.4): 1133.77
Polar Surface Area: 17 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 167.6±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00365  (Modified Grain method)
    Subcooled liquid VP: 0.00627 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):  121.6
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.47 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 :   4.57E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.609E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -4.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4802
   Biowin2 (Non-Linear Model)     :   0.1002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5444  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3822  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3267
   Biowin6 (MITI Non-Linear Model):   0.1420
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7074
 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):  0.836 Pa (0.00627 mm Hg)
  Log Koa (Koawin est  ): 7.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59E-006 
       Octanol/air (Koa) model:  1.44E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00013 
       Mackay model           :  0.000287 
       Octanol/air (Koa) model:  0.00115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.2346 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  32.8946 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.245 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.902 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.225000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    22.452 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    12.090 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.000208 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  491.8
      Log Koc:  2.692 

 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 = 1.638 (BCF = 43.48)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1780  hours   (74.15 days)
    Half-Life from Model Lake : 1.953E+004  hours   (813.8 days)

 Removal In Wastewater Treatment:
    Total removal:               6.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.25            6.16         1000       
   Water     19              900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.474           8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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