ChemSpider 2D Image | MFCD00708038 | C17H12O4

MFCD00708038

  • Molecular FormulaC17H12O4
  • Average mass280.275 Da
  • Monoisotopic mass280.073547 Da
  • ChemSpider ID629745

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

16299-27-7 [RN]
2H-1-Benzopyran-2-one, 7-(acetyloxy)-4-phenyl- [ACD/Index Name]
2-Oxo-4-phenyl-2H-chromen-7-yl acetate [ACD/IUPAC Name]
2-Oxo-4-phenyl-2H-chromen-7-yl-acetat [German] [ACD/IUPAC Name]
7-(Acetyloxy)-4-phenyl-2H-1-benzopyran-2-one
Acétate de 2-oxo-4-phényl-2H-chromén-7-yle [French] [ACD/IUPAC Name]
Acetic acid 2-oxo-4-phenyl-2H-chromen-7-yl ester
MFCD00708038
(2-oxo-4-phenylchromen-7-yl) acetate
2-oxo-4-phenylchromen-7-yl acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00480308 [DBID]
IFLab1_001422 [DBID]
ZINC00123801 [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: 455.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.5±3.0 kJ/mol
    Flash Point: 235.2±27.1 °C
    Index of Refraction: 1.613
    Molar Refractivity: 75.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.47
    ACD/LogD (pH 5.5): 3.47
    ACD/BCF (pH 5.5): 254.77
    ACD/KOC (pH 5.5): 1836.21
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 254.77
    ACD/KOC (pH 7.4): 1836.21
    Polar Surface Area: 53 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 51.0±3.0 dyne/cm
    Molar Volume: 216.9±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.82E-008  (Modified Grain method)
    Subcooled liquid VP: 1.48E-006 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):  71.36
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.606 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.008E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -6.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0906
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8822  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9062  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6381
   Biowin6 (MITI Non-Linear Model):   0.5831
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4814
 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):  0.000197 Pa (1.48E-006 mm Hg)
  Log Koa (Koawin est  ): 9.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0152 
       Octanol/air (Koa) model:  0.000904 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.354 
       Mackay model           :  0.549 
       Octanol/air (Koa) model:  0.0674 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.2402 E-12 cm3/molecule-sec
      Half-Life =     0.312 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.749 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.452 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2469
      Log Koc:  3.392 

 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 = 1.419 (BCF = 26.22)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.621E+005  hours   (1.092E+004 days)
    Half-Life from Model Lake : 2.859E+006  hours   (1.191E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       0.052           0.953        1000       
   Water     22.1            360          1000       
   Soil      77.6            720          1000       
   Sediment  0.235           3.24e+003    0          
     Persistence Time: 563 hr

    Click to predict properties on the Chemicalize site


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