ChemSpider 2D Image | MFCD02331199 | C20H24O4

MFCD02331199

  • Molecular FormulaC20H24O4
  • Average mass328.402 Da
  • Monoisotopic mass328.167450 Da
  • ChemSpider ID736676

More details:

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

3-(3,3-Dimethyl-2-oxobutoxy)-4-methyl-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-on [German] [ACD/IUPAC Name]
3-(3,3-Dimethyl-2-oxobutoxy)-4-methyl-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one [ACD/IUPAC Name]
3-(3,3-Diméthyl-2-oxobutoxy)-4-méthyl-7,8,9,10-tétrahydro-6H-benzo[c]chromén-6-one [French] [ACD/IUPAC Name]
6H-Dibenzo[b,d]pyran-6-one, 3-(3,3-dimethyl-2-oxobutoxy)-7,8,9,10-tetrahydro-4-methyl- [ACD/Index Name]
MFCD02331199
3-(3,3-DIMETHYL-2-OXOBUTOXY)-4-ME-7,8,9,10-TETRAHYDRO-6H-BENZO(C)CHROMEN-6-ONE
3-(3,3-dimethyl-2-oxobutoxy)-4-methyl-7,8,9,10-tetrahydrobenzo[1,2-c]chromen-6-one
3-(3,3-dimethyl-2-oxobutoxy)-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
3-(3,3-Dimethyl-2-oxo-butoxy)-4-methyl-7,8,9,10-tetrahydro-benzo[c]chromen-6-one
335418-92-3 [RN]

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

AG-690/40639106 [DBID]
BAS 02236082 [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: 492.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±3.0 kJ/mol
    Flash Point: 216.3±28.8 °C
    Index of Refraction: 1.561
    Molar Refractivity: 90.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 4.10
    ACD/BCF (pH 5.5): 771.34
    ACD/KOC (pH 5.5): 4057.80
    ACD/LogD (pH 7.4): 4.10
    ACD/BCF (pH 7.4): 771.34
    ACD/KOC (pH 7.4): 4057.80
    Polar Surface Area: 53 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 45.7±5.0 dyne/cm
    Molar Volume: 279.9±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-008  (Modified Grain method)
    Subcooled liquid VP: 4.07E-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):  1.069
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0534 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.65E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.083E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -6.404  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7749
   Biowin2 (Non-Linear Model)     :   0.9558
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2461  (months      )
   Biowin4 (Primary Survey Model) :   3.4358  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6469
   Biowin6 (MITI Non-Linear Model):   0.5069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7956
 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):  5.43E-005 Pa (4.07E-007 mm Hg)
  Log Koa (Koawin est  ): 10.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0553 
       Octanol/air (Koa) model:  0.0226 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.666 
       Mackay model           :  0.816 
       Octanol/air (Koa) model:  0.644 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.6839 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.875 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): 0.741 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1769
      Log Koc:  3.248 

 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 = 2.810 (BCF = 645.1)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  9.65E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.1E+005  hours   (4581 days)
    Half-Life from Model Lake :   1.2E+006  hours   (4.998E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       0.000662        0.0254       1000       
   Water     11.6            1.44e+003    1000       
   Soil      75.2            2.88e+003    1000       
   Sediment  13.2            1.3e+004     0          
     Persistence Time: 1.84e+003 hr

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