(4-Methyl-2-oxo-7-{[(2E)-3-phenyl-2-propen-1-yl]oxy}-2H-chromen-3-yl)acetic acid

Molecular FormulaC₂₁H₁₈O₅
Average mass350.365 Da
Monoisotopic mass350.115417 Da
ChemSpider ID1409718

- Double-bond stereo

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Names and Synonyms

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

(4-Methyl-2-oxo-7-{[(2E)-3-phenyl-2-propen-1-yl]oxy}-2H-chromen-3-yl)acetic acid [ACD/IUPAC Name]

(4-Methyl-2-oxo-7-{[(2E)-3-phenyl-2-propen-1-yl]oxy}-2H-chromen-3-yl)essigsäure [German] [ACD/IUPAC Name]

2H-1-Benzopyran-3-acetic acid, 4-methyl-2-oxo-7-[[(2E)-3-phenyl-2-propen-1-yl]oxy]- [ACD/Index Name]

Acide (4-méthyl-2-oxo-7-{[(2E)-3-phényl-2-propén-1-yl]oxy}-2H-chromén-3-yl)acétique [French] [ACD/IUPAC Name]

(4-methyl-2-oxo-7-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-2H-chromen-3-yl)acetic acid

(4-METHYL-2-OXO-7-{[(2E)-3-PHENYLPROP-2-EN-1-YL]OXY}CHROMEN-3-YL)ACETIC ACID

(E)-2-(7-(cinnamyloxy)-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid

[4-Methyl-2-oxo-7-(3-phenyl-allyloxy)-2H-chromen-3-yl]-acetic acid

{4-methyl-2-oxo-7-[(3-phenyl-2-propen-1-yl)oxy]-2H-chromen-3-yl}acetic acid

2-(4-METHYL-2-OXO-7-{[(2E)-3-PHENYLPROP-2-EN-1-YL]OXY}-2H-CHROMEN-3-YL)ACETIC ACID

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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:	610.2±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization:	95.3±3.0 kJ/mol
Flash Point:	220.1±25.0 °C
Index of Refraction:	1.628
Molar Refractivity:	97.5±0.3 cm³
#H bond acceptors:	5
#H bond donors:	1
#Freely Rotating Bonds:	6
#Rule of 5 Violations:	0

ACD/LogP:	4.53
ACD/LogD (pH 5.5):	2.04
ACD/BCF (pH 5.5):	8.07
ACD/KOC (pH 5.5):	50.09
ACD/LogD (pH 7.4):	0.39
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.11
Polar Surface Area:	73 Å²
Polarizability:	38.7±0.5 10^-24cm³
Surface Tension:	52.9±3.0 dyne/cm
Molar Volume:	274.6±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 3.26E-009 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):  2.583
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1164 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.677E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -10.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0876
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8936  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0388  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5673
   Biowin6 (MITI Non-Linear Model):   0.3123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6528
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.35E-007 Pa (3.26E-009 mm Hg)
  Log Koa (Koawin est  ): 15.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.9 
       Octanol/air (Koa) model:  358 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.6377 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 132.2377 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.030 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.971 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    95.549995 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   102.375000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.288 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.269 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3880
      Log Koc:  3.589 

 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: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.485E+009  hours   (1.035E+008 days)
    Half-Life from Model Lake : 2.711E+010  hours   (1.13E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.00271         0.252        1000       
   Water     15.8            360          1000       
   Soil      79.1            720          1000       
   Sediment  5.06            3.24e+003    0          
     Persistence Time: 763 hr

Click to predict properties on the Chemicalize site

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(4-Methyl-2-oxo-7-{[(2E)-3-phenyl-2-propen-1-yl]oxy}-2H-chromen-3-yl)acetic acid

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