ChemSpider 2D Image | MFCD02081263 | C27H24O4

MFCD02081263

  • Molecular FormulaC27H24O4
  • Average mass412.477 Da
  • Monoisotopic mass412.167450 Da
  • ChemSpider ID2728123

More details:

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

1,3-Bis(benzyloxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-on [German] [ACD/IUPAC Name]
1,3-Bis(benzyloxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one [ACD/IUPAC Name]
1,3-Bis(benzyloxy)-7,8,9,10-tétrahydro-6H-benzo[c]chromén-6-one [French] [ACD/IUPAC Name]
1,3-BIS-BENZYLOXY-7,8,9,10-TETRAHYDRO-BENZO(C)CHROMEN-6-ONE
6H-Dibenzo[b,d]pyran-6-one, 7,8,9,10-tetrahydro-1,3-bis(phenylmethoxy)- [ACD/Index Name]
MFCD02081263
1,3-bis(benzyloxy)-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
1,3-bis(phenylmethoxy)-7,8,9,10-tetrahydrobenzo[2,1-c]chromen-6-one
1,3-bis(phenylmethoxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
314744-66-6 [RN]

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

ZINC05947084 [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: 628.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.0±3.0 kJ/mol
    Flash Point: 271.7±31.5 °C
    Index of Refraction: 1.649
    Molar Refractivity: 118.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.59
    ACD/LogD (pH 5.5): 6.23
    ACD/BCF (pH 5.5): 31875.54
    ACD/KOC (pH 5.5): 58231.66
    ACD/LogD (pH 7.4): 6.23
    ACD/BCF (pH 7.4): 31875.54
    ACD/KOC (pH 7.4): 58231.66
    Polar Surface Area: 45 Å2
    Polarizability: 47.0±0.5 10-24cm3
    Surface Tension: 56.9±5.0 dyne/cm
    Molar Volume: 325.4±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) =  6.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-012  (Modified Grain method)
    Subcooled liquid VP: 6.13E-010 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):  0.004743
       log Kow used: 6.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0002752 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.078E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.71  (KowWin est)
  Log Kaw used:  -7.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.618
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2454
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3556  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6456  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2853
   Biowin6 (MITI Non-Linear Model):   0.1041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1604
 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):  8.17E-008 Pa (6.13E-010 mm Hg)
  Log Koa (Koawin est  ): 14.618
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.7 
       Octanol/air (Koa) model:  102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 326.5185 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.586 Min
   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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.408E+005
      Log Koc:  5.974 

 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 = 4.469 (BCF = 2.942e+004)
       log Kow used: 6.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.937E+006  hours   (1.641E+005 days)
    Half-Life from Model Lake : 4.295E+007  hours   (1.79E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.66  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.89  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       0.000411        0.025        1000       
   Water     2.39            900          1000       
   Soil      29.6            1.8e+003     1000       
   Sediment  68              8.1e+003     0          
     Persistence Time: 2.92e+003 hr

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