ChemSpider 2D Image | 2-[4-(2-Methyl-2-propanyl)phenyl]-4-oxo-4H-chromen-3-yl (2E)-3-(4-chlorophenyl)acrylate | C28H23ClO4

2-[4-(2-Methyl-2-propanyl)phenyl]-4-oxo-4H-chromen-3-yl (2E)-3-(4-chlorophenyl)acrylate

  • Molecular FormulaC28H23ClO4
  • Average mass458.933 Da
  • Monoisotopic mass458.128479 Da
  • ChemSpider ID1349611

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(4-Chlorophényl)acrylate de 2-[4-(2-méthyl-2-propanyl)phényl]-4-oxo-4H-chromén-3-yle [French] [ACD/IUPAC Name]
2-[4-(2-Methyl-2-propanyl)phenyl]-4-oxo-4H-chromen-3-yl (2E)-3-(4-chlorophenyl)acrylate [ACD/IUPAC Name]
2-[4-(2-Methyl-2-propanyl)phenyl]-4-oxo-4H-chromen-3-yl-(2E)-3-(4-chlorphenyl)acrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-(4-chlorophenyl)-, 2-[4-(1,1-dimethylethyl)phenyl]-4-oxo-4H-1-benzopyran-3-yl ester, (2E)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 588.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 87.9±3.0 kJ/mol
Flash Point: 193.8±29.1 °C
Index of Refraction: 1.640
Molar Refractivity: 128.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.05
ACD/LogD (pH 5.5): 6.39
ACD/BCF (pH 5.5): 42360.14
ACD/KOC (pH 5.5): 71377.12
ACD/LogD (pH 7.4): 6.39
ACD/BCF (pH 7.4): 42360.14
ACD/KOC (pH 7.4): 71377.12
Polar Surface Area: 53 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 55.3±5.0 dyne/cm
Molar Volume: 356.2±5.0 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) =  7.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-012  (Modified Grain method)
    Subcooled liquid VP: 7.55E-010 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):  0.0003888
       log Kow used: 7.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00010558 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.374E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.64  (KowWin est)
  Log Kaw used:  -8.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4756
   Biowin2 (Non-Linear Model)     :   0.2023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8259  (months      )
   Biowin4 (Primary Survey Model) :   3.1507  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1895
   Biowin6 (MITI Non-Linear Model):   0.0123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4734
 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):  1.01E-007 Pa (7.55E-010 mm Hg)
  Log Koa (Koawin est  ): 15.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.8 
       Octanol/air (Koa) model:  1.2E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.6730 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  86.3330 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.534 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.487 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    11.550000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    12.600000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.381 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.052E+005
      Log Koc:  5.782 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.470E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.494  years  
  Kb Half-Life at pH 7:      14.945  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.089 (BCF = 1228)
       log Kow used: 7.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.754E+006  hours   (2.397E+005 days)
    Half-Life from Model Lake : 6.277E+007  hours   (2.615E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.0125          1.34         1000       
   Water     1.42            1.44e+003    1000       
   Soil      30.9            2.88e+003    1000       
   Sediment  67.7            1.3e+004     0          
     Persistence Time: 4.75e+003 hr

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