ChemSpider 2D Image | Benzyl [(3-methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl)oxy]acetate | C23H22O5

Benzyl [(3-methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl)oxy]acetate

  • Molecular FormulaC23H22O5
  • Average mass378.418 Da
  • Monoisotopic mass378.146729 Da
  • ChemSpider ID1692607

More details:

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

[(3-Méthyl-6-oxo-7,8,9,10-tétrahydro-6H-benzo[c]chromén-1-yl)oxy]acétate de benzyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(7,8,9,10-tetrahydro-3-methyl-6-oxo-6H-dibenzo[b,d]pyran-1-yl)oxy]-, phenylmethyl ester [ACD/Index Name]
Benzyl [(3-methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl)oxy]acetate [ACD/IUPAC Name]
Benzyl-[(3-methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl)oxy]acetat [German] [ACD/IUPAC Name]
(3-Methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yloxy)-acetic acid benzyl ester
benzyl 2-((3-methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl)oxy)acetate
benzyl 2-({5-methyl-9-oxo-8-oxatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5-tetraen-3-yl}oxy)acetate
benzyl 2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]acetate
MFCD02081240
phenylmethyl 2-(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[2,1-c]chromenyloxy)acetate

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

BIM-0030201.P001 [DBID]
CBMicro_030092 [DBID]
CDS1_004428 [DBID]
ChemDiv1_022496 [DBID]
DivK1c_005468 [DBID]
ZINC02935956 [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: 577.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.4±3.0 kJ/mol
    Flash Point: 252.2±30.2 °C
    Index of Refraction: 1.615
    Molar Refractivity: 103.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.01
    ACD/LogD (pH 5.5): 5.07
    ACD/BCF (pH 5.5): 4170.69
    ACD/KOC (pH 5.5): 13581.21
    ACD/LogD (pH 7.4): 5.07
    ACD/BCF (pH 7.4): 4170.69
    ACD/KOC (pH 7.4): 13581.21
    Polar Surface Area: 62 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 54.9±5.0 dyne/cm
    Molar Volume: 295.9±5.0 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) =  5.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.13E-011  (Modified Grain method)
    Subcooled liquid VP: 9.74E-009 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):  0.2183
       log Kow used: 5.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.047643 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.854E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.01  (KowWin est)
  Log Kaw used:  -7.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.327
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2304
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5324  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7732  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6406
   Biowin6 (MITI Non-Linear Model):   0.5536
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0748
 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):  1.3E-006 Pa (9.74E-009 mm Hg)
  Log Koa (Koawin est  ): 12.327
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31 
       Octanol/air (Koa) model:  0.521 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.7981 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.722 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.655E+004
      Log Koc:  4.424 

 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 = 3.159 (BCF = 1442)
       log Kow used: 5.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.652E+005  hours   (4.022E+004 days)
    Half-Life from Model Lake : 1.053E+007  hours   (4.387E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              78.02  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.34  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       0.000858        0.0254       1000       
   Water     11.7            900          1000       
   Soil      61.1            1.8e+003     1000       
   Sediment  27.3            8.1e+003     0          
     Persistence Time: 1.42e+003 hr

    Click to predict properties on the Chemicalize site


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