ChemSpider 2D Image | 4-(7-Acetoxy-2-oxo-2H-chromen-3-yl)phenyl acetate | C19H14O6

4-(7-Acetoxy-2-oxo-2H-chromen-3-yl)phenyl acetate

  • Molecular FormulaC19H14O6
  • Average mass338.311 Da
  • Monoisotopic mass338.079041 Da
  • ChemSpider ID340282

More details:

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

2H-1-Benzopyran-2-one, 7-(acetyloxy)-3-[4-(acetyloxy)phenyl]- [ACD/Index Name]
4-(7-(Acetyloxy)-2-oxo-2H-chromen-3-yl)phenyl acetate
4-(7-Acetoxy-2-oxo-2H-chromen-3-yl)phenyl acetate [ACD/IUPAC Name]
4-(7-Acetoxy-2-oxo-2H-chromen-3-yl)phenyl-acetat [German] [ACD/IUPAC Name]
Acétate de 4-(7-acétoxy-2-oxo-2H-chromén-3-yl)phényle [French] [ACD/IUPAC Name]
[4-(7-acetyloxy-2-oxochromen-3-yl)phenyl] acetate
4-[7-(acetyloxy)-2-oxo-2H-chromen-3-yl]phenyl acetate
66267-84-3 [RN]
AC1L8MN1
AGN-PC-0JPYX0
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS146377 [DBID]
AIDS-146377 [DBID]
AN-308/15495050 [DBID]
NCI60_025904 [DBID]
NSC673135 [DBID]
ZINC04656497 [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: 520.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.4±3.0 kJ/mol
    Flash Point: 231.1±30.2 °C
    Index of Refraction: 1.598
    Molar Refractivity: 86.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.91
    ACD/LogD (pH 5.5): 3.21
    ACD/BCF (pH 5.5): 162.16
    ACD/KOC (pH 5.5): 1328.91
    ACD/LogD (pH 7.4): 3.21
    ACD/BCF (pH 7.4): 162.16
    ACD/KOC (pH 7.4): 1328.91
    Polar Surface Area: 79 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 52.0±3.0 dyne/cm
    Molar Volume: 254.5±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-008  (Modified Grain method)
    Subcooled liquid VP: 2.3E-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):  14.86
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.112 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.50E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.086E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -8.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1090
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8722  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0465  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8014
   Biowin6 (MITI Non-Linear Model):   0.7322
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4510
 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):  3.07E-005 Pa (2.3E-007 mm Hg)
  Log Koa (Koawin est  ): 11.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0978 
       Octanol/air (Koa) model:  0.188 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.779 
       Mackay model           :  0.887 
       Octanol/air (Koa) model:  0.938 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.3398 E-12 cm3/molecule-sec
      Half-Life =     0.311 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.738 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): 0.833 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.203E+004
      Log Koc:  4.343 

 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 = 1.726 (BCF = 53.19)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  4.5E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.393E+007  hours   (9.971E+005 days)
    Half-Life from Model Lake : 2.611E+008  hours   (1.088E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       0.00402         0.952        1000       
   Water     16.9            360          1000       
   Soil      82.7            720          1000       
   Sediment  0.376           3.24e+003    0          
     Persistence Time: 757 hr

    Click to predict properties on the Chemicalize site


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