ChemSpider 2D Image | Allyl [(7'-methoxy-2,2'-dioxo-2H,2'H-3,4'-bichromen-7-yl)oxy]acetate | C24H18O8

Allyl [(7'-methoxy-2,2'-dioxo-2H,2'H-3,4'-bichromen-7-yl)oxy]acetate

  • Molecular FormulaC24H18O8
  • Average mass434.395 Da
  • Monoisotopic mass434.100159 Da
  • ChemSpider ID1403636

More details:

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

[(7'-Méthoxy-2,2'-dioxo-2H,2'H-3,4'-bichromén-7-yl)oxy]acétate d'allyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(7'-methoxy-2,2'-dioxo[3,4'-bi-2H-1-benzopyran]-7-yl)oxy]-, 2-propen-1-yl ester [ACD/Index Name]
Allyl [(7'-methoxy-2,2'-dioxo-2H,2'H-3,4'-bichromen-7-yl)oxy]acetate [ACD/IUPAC Name]
Allyl-[(7'-methoxy-2,2'-dioxo-2H,2'H-3,4'-bichromen-7-yl)oxy]acetat [German] [ACD/IUPAC Name]
(7'-Methoxy-2,2'-dioxo-2H,2'H-[3,4']bichromenyl-7-yloxy)-acetic acid allyl ester
859664-30-5 [RN]
AC1LWYJD
AGN-PC-0K959G
AKOS016362212
MCULE-3856399237
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 653.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.2±3.0 kJ/mol
    Flash Point: 283.2±31.5 °C
    Index of Refraction: 1.619
    Molar Refractivity: 111.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.81
    ACD/LogD (pH 5.5): 4.07
    ACD/BCF (pH 5.5): 734.44
    ACD/KOC (pH 5.5): 3917.90
    ACD/LogD (pH 7.4): 4.07
    ACD/BCF (pH 7.4): 734.44
    ACD/KOC (pH 7.4): 3917.90
    Polar Surface Area: 97 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 56.2±3.0 dyne/cm
    Molar Volume: 316.4±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.06E-014  (Modified Grain method)
    Subcooled liquid VP: 3.81E-011 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):  2.6
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11434 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.65E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.992E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -11.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3271
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5436  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0621  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0209
   Biowin6 (MITI Non-Linear Model):   0.8469
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7399
 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):  5.08E-009 Pa (3.81E-011 mm Hg)
  Log Koa (Koawin est  ): 14.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  591 
       Octanol/air (Koa) model:  172 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.9415 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.235 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   117.839996 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.004 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.896E+004
      Log Koc:  4.949 

 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 = 1.875 (BCF = 75.08)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  7.65E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.595E+010  hours   (6.646E+008 days)
    Half-Life from Model Lake :  1.74E+011  hours   (7.251E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       0.00691         0.213        1000       
   Water     16.6            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  0.823           8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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