4-Oxo-3-phenyl-4H-chromen-7-yl (2E)-3-phenylacrylate

Molecular FormulaC₂₄H₁₆O₄
Average mass368.381 Da
Monoisotopic mass368.104858 Da
ChemSpider ID1277798

- Double-bond stereo

More details:

Names and Synonyms
Database ID(s)

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

(2E)-3-Phénylacrylate de 4-oxo-3-phényl-4H-chromén-7-yle [French] [ACD/IUPAC Name]

2-Propenoic acid, 3-phenyl-, 4-oxo-3-phenyl-4H-1-benzopyran-7-yl ester, (2E)- [ACD/Index Name]

4-Oxo-3-phenyl-4H-chromen-7-yl (2E)-3-phenylacrylate [ACD/IUPAC Name]

4-Oxo-3-phenyl-4H-chromen-7-yl-(2E)-3-phenylacrylat [German] [ACD/IUPAC Name]

(4-oxo-3-phenylchromen-7-yl) (E)-3-phenylprop-2-enoate

131814-54-5 [RN]

2-Propenoic acid, 3-phenyl-, 4-oxo-3-phenyl-4H-1-benzopyran-7-yl ester, (E)-

3-Phenyl-acrylic acid 4-oxo-3-phenyl-4H-chromen-7-yl ester

4-oxo-3-phenyl-4H-chromen-7-yl (2E)-3-phenylprop-2-enoate

4-oxo-3-phenyl-4H-chromen-7-yl cinnamate

More...

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

BRN 4760985 [DBID]

ZINC01778885 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.3±0.1 g/cm³
Boiling Point:	575.1±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization:	86.2±3.0 kJ/mol
Flash Point:	252.1±30.2 °C
Index of Refraction:	1.667
Molar Refractivity:	106.4±0.3 cm³
#H bond acceptors:	4
#H bond donors:	0
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	1

ACD/LogP:	5.43
ACD/LogD (pH 5.5):	4.34
ACD/BCF (pH 5.5):	1168.50
ACD/KOC (pH 5.5):	5462.71
ACD/LogD (pH 7.4):	4.34
ACD/BCF (pH 7.4):	1168.50
ACD/KOC (pH 7.4):	5462.71
Polar Surface Area:	53 Å²
Polarizability:	42.2±0.5 10^-24cm³
Surface Tension:	55.8±3.0 dyne/cm
Molar Volume:	285.8±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-010  (Modified Grain method)
    Subcooled liquid VP: 1.67E-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):  0.2161
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014495 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 :   1.03E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.387E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -9.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.466
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1413
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4887  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6099  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3983
   Biowin6 (MITI Non-Linear Model):   0.1347
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2307
 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):  2.23E-006 Pa (1.67E-008 mm Hg)
  Log Koa (Koawin est  ): 14.466
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35 
       Octanol/air (Koa) model:  71.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.0385 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  76.6985 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.734 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.673 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): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.129E+004
      Log Koc:  4.710 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.690E-001  L/mol-sec
  Kb Half-Life at pH 8:      11.992  days   
  Kb Half-Life at pH 7:     119.917  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.378 (BCF = 239)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.091E+008  hours   (4.546E+006 days)
    Half-Life from Model Lake :  1.19E+009  hours   (4.959E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              80.36  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.67  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       0.00419         1.41         1000       
   Water     7.99            900          1000       
   Soil      69.8            1.8e+003     1000       
   Sediment  22.2            8.1e+003     0          
     Persistence Time: 2.2e+003 hr

Click to predict properties on the Chemicalize site

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

4-Oxo-3-phenyl-4H-chromen-7-yl (2E)-3-phenylacrylate

More details:

Search ChemSpider:

Search Google: