ChemSpider 2D Image | 3,4-Dipropoxy-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one | C19H24O4

3,4-Dipropoxy-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one

  • Molecular FormulaC19H24O4
  • Average mass316.392 Da
  • Monoisotopic mass316.167450 Da
  • ChemSpider ID1697074

More details:

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

3,4-Dipropoxy-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-on [German] [ACD/IUPAC Name]
3,4-Dipropoxy-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one [ACD/IUPAC Name]
3,4-Dipropoxy-7,8,9,10-tétrahydro-6H-benzo[c]chromén-6-one [French] [ACD/IUPAC Name]
6H-Dibenzo[b,d]pyran-6-one, 7,8,9,10-tetrahydro-3,4-dipropoxy- [ACD/Index Name]
3,4-dipropoxy-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
3,4-dipropoxy-7,8,9,10-tetrahydrobenzo[1,2-c]chromen-6-one
3,4-dipropoxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
3,4-DIPROPOXY-7,8,9,10-TETRAHYDROBENZO[C]ISOCHROMEN-6-ONE
6153-61-3 [RN]
MFCD02081011

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

BIM-0031865.P001 [DBID]
CBMicro_031755 [DBID]
MLS000533810 [DBID]
SMR000141248 [DBID]
ZINC02956696 [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: 483.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.9±3.0 kJ/mol
    Flash Point: 212.9±28.8 °C
    Index of Refraction: 1.556
    Molar Refractivity: 87.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.05
    ACD/LogD (pH 5.5): 4.74
    ACD/BCF (pH 5.5): 2337.00
    ACD/KOC (pH 5.5): 8971.85
    ACD/LogD (pH 7.4): 4.74
    ACD/BCF (pH 7.4): 2337.00
    ACD/KOC (pH 7.4): 8971.85
    Polar Surface Area: 45 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 45.2±5.0 dyne/cm
    Molar Volume: 272.5±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-008  (Modified Grain method)
    Subcooled liquid VP: 7.46E-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):  0.873
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11129 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.249E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -5.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0349
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5239  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7744  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7989
   Biowin6 (MITI Non-Linear Model):   0.8063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6379
 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):  9.95E-005 Pa (7.46E-007 mm Hg)
  Log Koa (Koawin est  ): 9.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0302 
       Octanol/air (Koa) model:  0.00229 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.521 
       Mackay model           :  0.707 
       Octanol/air (Koa) model:  0.155 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.0479 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.833 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): 0.614 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6869
      Log Koc:  3.837 

 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 = 2.953 (BCF = 898)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7234  hours   (301.4 days)
    Half-Life from Model Lake : 7.907E+004  hours   (3294 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       0.000966        0.0254       1000       
   Water     13.8            900          1000       
   Soil      68.3            1.8e+003     1000       
   Sediment  17.8            8.1e+003     0          
     Persistence Time: 1.27e+003 hr

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