ChemSpider 2D Image | Isopropyl [(8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl)oxy]acetate | C20H20O6

Isopropyl [(8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl)oxy]acetate

  • Molecular FormulaC20H20O6
  • Average mass356.369 Da
  • Monoisotopic mass356.125977 Da
  • ChemSpider ID1110666

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

[(8-Méthoxy-4-méthyl-6-oxo-6H-benzo[c]chromén-3-yl)oxy]acétate d'isopropyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(8-methoxy-4-methyl-6-oxo-6H-dibenzo[b,d]pyran-3-yl)oxy]-, 1-methylethyl ester [ACD/Index Name]
Isopropyl [(8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl)oxy]acetate [ACD/IUPAC Name]
Isopropyl-[(8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl)oxy]acetat [German] [ACD/IUPAC Name]
(8-Methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yloxy)-acetic acid isopropyl ester
370583-18-9 [RN]
AC1LP36V
AGN-PC-0K3OOZ
AKOS001666919
CCG-21737
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0013581 [DBID]
ZINC01155903 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 516.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.8±3.0 kJ/mol
    Flash Point: 226.9±30.2 °C
    Index of Refraction: 1.567
    Molar Refractivity: 94.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.61
    ACD/LogD (pH 5.5): 4.24
    ACD/BCF (pH 5.5): 982.22
    ACD/KOC (pH 5.5): 4824.19
    ACD/LogD (pH 7.4): 4.24
    ACD/BCF (pH 7.4): 982.22
    ACD/KOC (pH 7.4): 4824.19
    Polar Surface Area: 71 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 45.9±3.0 dyne/cm
    Molar Volume: 287.8±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):  494.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44E-010  (Modified Grain method)
    Subcooled liquid VP: 3.89E-008 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):  0.906
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46108 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.13E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.816E-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:  -7.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2447
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5010  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8772  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8124
   Biowin6 (MITI Non-Linear Model):   0.7448
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3083
 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):  5.19E-006 Pa (3.89E-008 mm Hg)
  Log Koa (Koawin est  ): 10.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.578 
       Octanol/air (Koa) model:  0.0165 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  0.569 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.0679 E-12 cm3/molecule-sec
      Half-Life =     0.334 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.002 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2057
      Log Koc:  3.313 

 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 = 1.722 (BCF = 52.74)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  5.13E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.155E+006  hours   (8.977E+004 days)
    Half-Life from Model Lake :  2.35E+007  hours   (9.793E+005 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       0.0781          8            1000       
   Water     13.9            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.444           8.1e+003     0          
     Persistence Time: 1.54e+003 hr

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