ChemSpider 2D Image | MFCD02220903 | C20H20O4

MFCD02220903

  • Molecular FormulaC20H20O4
  • Average mass324.370 Da
  • Monoisotopic mass324.136169 Da
  • ChemSpider ID736678

More details:

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

3-(3,3-DIMETHYL-2-OXOBUTOXY)-4-METHYL-6H-BENZO(C)CHROMEN-6-ONE
3-(3,3-Dimethyl-2-oxobutoxy)-4-methyl-6H-benzo[c]chromen-6-on [German] [ACD/IUPAC Name]
3-(3,3-Dimethyl-2-oxobutoxy)-4-methyl-6H-benzo[c]chromen-6-one [ACD/IUPAC Name]
3-(3,3-Diméthyl-2-oxobutoxy)-4-méthyl-6H-benzo[c]chromén-6-one [French] [ACD/IUPAC Name]
3-(3,3-Dimethyl-2-oxo-butoxy)-4-methyl-benzo[c]chromen-6-one
6H-Dibenzo[b,d]pyran-6-one, 3-(3,3-dimethyl-2-oxobutoxy)-4-methyl- [ACD/Index Name]
MFCD02220903
3-(3,3-dimethyl-2-oxobutoxy)-4-methylbenzo[c]chromen-6-one
329903-95-9 [RN]
AC1LHSKU
More...

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

AG-690/40639107 [DBID]
BAS 02236085 [DBID]
BIM-0003394.P001 [DBID]
CBMicro_003309 [DBID]
ZINC00373993 [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: 481.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.6±3.0 kJ/mol
    Flash Point: 212.0±27.4 °C
    Index of Refraction: 1.573
    Molar Refractivity: 90.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.67
    ACD/LogD (pH 5.5): 4.74
    ACD/BCF (pH 5.5): 2344.21
    ACD/KOC (pH 5.5): 8991.65
    ACD/LogD (pH 7.4): 4.74
    ACD/BCF (pH 7.4): 2344.21
    ACD/KOC (pH 7.4): 8991.65
    Polar Surface Area: 53 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 45.0±3.0 dyne/cm
    Molar Volume: 273.6±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.28E-009  (Modified Grain method)
    Subcooled liquid VP: 3.83E-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):  7.789
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60.49 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.085E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -5.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2428
   Biowin2 (Non-Linear Model)     :   0.0421
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3793  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4233  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3740
   Biowin6 (MITI Non-Linear Model):   0.0977
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7965
 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):  5.11E-005 Pa (3.83E-007 mm Hg)
  Log Koa (Koawin est  ): 9.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0587 
       Octanol/air (Koa) model:  0.000376 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.68 
       Mackay model           :  0.825 
       Octanol/air (Koa) model:  0.0292 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 331.3513 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.242 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    28.425001 E-17 cm3/molecule-sec
      Half-Life =     0.040 Days (at 7E11 mol/cm3)
      Half-Life =     58.056 Min
   Fraction sorbed to airborne particulates (phi): 0.752 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  386.2
      Log Koc:  2.587 

 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 = 2.054 (BCF = 113.2)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  6.07E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.737E+004  hours   (723.9 days)
    Half-Life from Model Lake : 1.897E+005  hours   (7904 days)

 Removal In Wastewater Treatment:
    Total removal:              14.99  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       0.0188          0.43         1000       
   Water     17.8            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  1.56            8.1e+003     0          
     Persistence Time: 1.07e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement