ChemSpider 2D Image | MFCD01854190 | C21H18O4

MFCD01854190

  • Molecular FormulaC21H18O4
  • Average mass334.365 Da
  • Monoisotopic mass334.120514 Da
  • ChemSpider ID2161967

More details:

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

6-METHYL-7-(2-OXO-2-PHENYL-ETHOXY)-2,3-DIHYDRO-1H-CYCLOPENTA(C)CHROMEN-4-ONE
6-Methyl-7-(2-oxo-2-phenylethoxy)-2,3-dihydrocyclopenta[c]chromen-4(1H)-on [German] [ACD/IUPAC Name]
6-Methyl-7-(2-oxo-2-phenylethoxy)-2,3-dihydrocyclopenta[c]chromen-4(1H)-one [ACD/IUPAC Name]
6-Méthyl-7-(2-oxo-2-phényléthoxy)-2,3-dihydrocyclopenta[c]chromén-4(1H)-one [French] [ACD/IUPAC Name]
Benzo[b]cyclopenta[d]pyran-4(1H)-one, 2,3-dihydro-6-methyl-7-(2-oxo-2-phenylethoxy)- [ACD/Index Name]
MFCD01854190
307548-95-4 [RN]
6-methyl-7-(2-oxo-2-phenylethoxy)-1,2,3-trihydrocyclopenta[1,2-c]chromen-4-one
6-methyl-7-(2-oxo-2-phenylethoxy)-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
6-methyl-7-phenacyloxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

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

BIM-0031370.P001 [DBID]
CBMicro_031579 [DBID]
ZINC04387712 [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: 563.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.6±3.0 kJ/mol
    Flash Point: 249.0±30.2 °C
    Index of Refraction: 1.635
    Molar Refractivity: 92.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.37
    ACD/LogD (pH 5.5): 4.21
    ACD/BCF (pH 5.5): 932.49
    ACD/KOC (pH 5.5): 4648.07
    ACD/LogD (pH 7.4): 4.21
    ACD/BCF (pH 7.4): 932.49
    ACD/KOC (pH 7.4): 4648.07
    Polar Surface Area: 53 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 56.1±5.0 dyne/cm
    Molar Volume: 257.5±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.24E-010  (Modified Grain method)
    Subcooled liquid VP: 4.92E-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):  2.362
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.82552 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.15E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.162E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -7.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0840
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4670  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5855  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5817
   Biowin6 (MITI Non-Linear Model):   0.4408
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3616
 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):  6.56E-006 Pa (4.92E-008 mm Hg)
  Log Koa (Koawin est  ): 11.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.457 
       Octanol/air (Koa) model:  0.126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.943 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.91 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.1213 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.891 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): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5078
      Log Koc:  3.706 

 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 = 1.627 (BCF = 42.39)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.15E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.741E+006  hours   (7.253E+004 days)
    Half-Life from Model Lake : 1.899E+007  hours   (7.913E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       0.0011          0.0255       1000       
   Water     16.8            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  5.12            8.1e+003     0          
     Persistence Time: 1.11e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement