ChemSpider 2D Image | 5-[(1E)-3-(4-Chlorophenyl)-3-oxo-1-propen-1-yl]-2-hydroxybenzoic acid | C16H11ClO4

5-[(1E)-3-(4-Chlorophenyl)-3-oxo-1-propen-1-yl]-2-hydroxybenzoic acid

  • Molecular FormulaC16H11ClO4
  • Average mass302.709 Da
  • Monoisotopic mass302.034576 Da
  • ChemSpider ID8670012

  • Double-bond stereo - Double-bond stereo

More details:

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

5-[(1E)-3-(4-Chlorophenyl)-3-oxo-1-propen-1-yl]-2-hydroxybenzoic acid [ACD/IUPAC Name]
5-[(1E)-3-(4-Chlorphenyl)-3-oxo-1-propen-1-yl]-2-hydroxybenzoesäure [German] [ACD/IUPAC Name]
Acide 5-[(1E)-3-(4-chlorophényl)-3-oxo-1-propén-1-yl]-2-hydroxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 5-[(1E)-3-(4-chlorophenyl)-3-oxo-1-propen-1-yl]-2-hydroxy- [ACD/Index Name]
(E)-5-(3-(4-chlorophenyl)-3-oxoprop-1-en-1-yl)-2-hydroxybenzoic acid
213680-53-6 [RN]
5-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-hydroxybenzoic acid
5-[2-(4-Chlorobenzoyl)vinyl]-2-hydroxybenzoic acid
5-[3-(4-chlorophenyl)-3-oxo-1-propenyl]-2-hydroxybenzoic acid

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 520.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.5±3.0 kJ/mol
    Flash Point: 268.3±30.1 °C
    Index of Refraction: 1.685
    Molar Refractivity: 80.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.82
    ACD/LogD (pH 5.5): 1.88
    ACD/BCF (pH 5.5): 2.98
    ACD/KOC (pH 5.5): 10.65
    ACD/LogD (pH 7.4): 1.73
    ACD/BCF (pH 7.4): 2.13
    ACD/KOC (pH 7.4): 7.63
    Polar Surface Area: 75 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 65.0±3.0 dyne/cm
    Molar Volume: 212.7±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.14E-010  (Modified Grain method)
    Subcooled liquid VP: 2.72E-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):  5.813
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.405 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Vinyl/Allyl Ketones-acid
       Salicylic Acid-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.837E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -10.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7205
   Biowin2 (Non-Linear Model)     :   0.3948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4454  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2709  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4466
   Biowin6 (MITI Non-Linear Model):   0.1458
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4268
 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):  3.63E-006 Pa (2.72E-008 mm Hg)
  Log Koa (Koawin est  ): 15.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.827 
       Octanol/air (Koa) model:  470 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.2520 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  35.9120 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.860 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.574 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): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  842.1
      Log Koc:  2.925 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  4.53E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.249E+009  hours   (9.37E+007 days)
    Half-Life from Model Lake : 2.453E+010  hours   (1.022E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       0.000135        5.96         1000       
   Water     9.87            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  8.3             8.1e+003     0          
     Persistence Time: 2.01e+003 hr

    Click to predict properties on the Chemicalize site


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