ChemSpider 2D Image | Allyl [(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetate | C20H16O5

Allyl [(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetate

  • Molecular FormulaC20H16O5
  • Average mass336.338 Da
  • Monoisotopic mass336.099762 Da
  • ChemSpider ID1679416

More details:

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

[(2-Oxo-4-phényl-2H-chromén-7-yl)oxy]acétate d'allyle [French] [ACD/IUPAC Name]
2-Propen-1-yl 2-[(2-oxo-4-phenyl-2H-1-benzopyran-7-yl)oxy]acetate
430470-86-3 [RN]
Acetic acid, 2-[(2-oxo-4-phenyl-2H-1-benzopyran-7-yl)oxy]-, 2-propen-1-yl ester [ACD/Index Name]
Allyl [(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetate [ACD/IUPAC Name]
Allyl-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetat [German] [ACD/IUPAC Name]
(2-Oxo-4-phenyl-2H-chromen-7-yloxy)-acetic acid allyl ester
allyl 2-((2-oxo-4-phenyl-2H-chromen-7-yl)oxy)acetate
prop-2-en-1-yl [(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetate
prop-2-enyl 2-(2-oxo-4-phenylchromen-7-yloxy)acetate

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

ZINC02891949 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 514.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 227.3±30.2 °C
Index of Refraction: 1.594
Molar Refractivity: 90.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 780.02
ACD/KOC (pH 5.5): 4090.45
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 780.02
ACD/KOC (pH 7.4): 4090.45
Polar Surface Area: 62 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 267.9±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-009  (Modified Grain method)
    Subcooled liquid VP: 1.06E-007 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):  23
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6119 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.07E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.426E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -7.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.719
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1958
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7002  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9024  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7835
   Biowin6 (MITI Non-Linear Model):   0.7241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5704
 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):  1.41E-005 Pa (1.06E-007 mm Hg)
  Log Koa (Koawin est  ): 10.719
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.212 
       Octanol/air (Koa) model:  0.0129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.885 
       Mackay model           :  0.944 
       Octanol/air (Koa) model:  0.507 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.6594 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.553 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.400000 E-17 cm3/molecule-sec
      Half-Life =     0.043 Days (at 7E11 mol/cm3)
      Half-Life =      1.042 Hrs
   Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6807
      Log Koc:  3.833 

 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 = 1.565 (BCF = 36.75)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  4.07E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.638E+006  hours   (1.099E+005 days)
    Half-Life from Model Lake : 2.878E+007  hours   (1.199E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       0.0176          0.78         1000       
   Water     16.3            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  0.326           8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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