ChemSpider 2D Image | MFCD00600059 | C17H12O4

MFCD00600059

  • Molecular FormulaC17H12O4
  • Average mass280.275 Da
  • Monoisotopic mass280.073547 Da
  • ChemSpider ID652667

More details:

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

13020-22-9 [RN]
4H-1-Benzopyran-4-one, 7-(acetyloxy)-3-phenyl- [ACD/Index Name]
4-Oxo-3-phenyl-4H-chromen-7-yl acetate [ACD/IUPAC Name]
4-Oxo-3-phenyl-4H-chromen-7-yl-acetat [German] [ACD/IUPAC Name]
7-(Acetyloxy)-3-phenyl-4H-1-benzopyran-4-one
Acétate de 4-oxo-3-phényl-4H-chromén-7-yle [French] [ACD/IUPAC Name]
acetic acid (4-oxo-3-phenyl-1-benzopyran-7-yl) ester
MFCD00600059
(4-oxo-3-phenylchromen-7-yl) acetate
4-oxo-3-phenylchromen-7-yl acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

IFLab1_003429 [DBID]
ZINC00189961 [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: 448.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.7±3.0 kJ/mol
    Flash Point: 200.7±28.8 °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: 2.91
    ACD/LogD (pH 5.5): 3.47
    ACD/BCF (pH 5.5): 255.73
    ACD/KOC (pH 5.5): 1841.16
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 255.73
    ACD/KOC (pH 7.4): 1841.16
    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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-007  (Modified Grain method)
    Subcooled liquid VP: 4.96E-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):  35.61
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6741 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.662E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -7.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.851
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0551
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6614  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7321  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6073
   Biowin6 (MITI Non-Linear Model):   0.5114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0957
 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):  0.000661 Pa (4.96E-006 mm Hg)
  Log Koa (Koawin est  ): 10.851
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00454 
       Octanol/air (Koa) model:  0.0174 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.141 
       Mackay model           :  0.266 
       Octanol/air (Koa) model:  0.582 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.5075 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.444 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 0.204 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  660
      Log Koc:  2.820 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.135E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.124  days   
  Kb Half-Life at pH 7:      11.243  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.851 (BCF = 7.092)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.34E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.259E+006  hours   (9.41E+004 days)
    Half-Life from Model Lake : 2.464E+007  hours   (1.027E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       0.00375         1.71         1000       
   Water     12.8            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.366           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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