ChemSpider 2D Image | 5-Methoxy-3,3-bis(4-methoxyphenyl)-3H-benzo[f]chromene | C28H24O4

5-Methoxy-3,3-bis(4-methoxyphenyl)-3H-benzo[f]chromene

  • Molecular FormulaC28H24O4
  • Average mass424.488 Da
  • Monoisotopic mass424.167450 Da
  • ChemSpider ID1373168

More details:

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

3H-Naphtho[2,1-b]pyran, 5-methoxy-3,3-bis(4-methoxyphenyl)- [ACD/Index Name]
5-Methoxy-3,3-bis(4-methoxyphenyl)-3H-benzo[f]chromen [German] [ACD/IUPAC Name]
5-Methoxy-3,3-bis(4-methoxyphenyl)-3H-benzo[f]chromene [ACD/IUPAC Name]
5-Méthoxy-3,3-bis(4-méthoxyphényl)-3H-benzo[f]chromène [French] [ACD/IUPAC Name]
312755-75-2 [RN]
5-(methyloxy)-3,3-bis[4-(methyloxy)phenyl]-3H-benzo[f]chromene
5-methoxy-3,3-bis(4-methoxyphenyl)benzo[f]chromene
AC1LWJLS
AGN-PC-0K8O60
HMS641J11
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/36703010 [DBID]
ChemDiv1_019217 [DBID]
ChemDivAM_000930 [DBID]
EU-0034143 [DBID]
ZINC02069316 [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: 592.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.1±3.0 kJ/mol
    Flash Point: 156.3±36.9 °C
    Index of Refraction: 1.633
    Molar Refractivity: 126.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.61
    ACD/LogD (pH 5.5): 6.20
    ACD/BCF (pH 5.5): 30219.29
    ACD/KOC (pH 5.5): 56049.52
    ACD/LogD (pH 7.4): 6.20
    ACD/BCF (pH 7.4): 30219.29
    ACD/KOC (pH 7.4): 56049.52
    Polar Surface Area: 37 Å2
    Polarizability: 50.1±0.5 10-24cm3
    Surface Tension: 48.8±3.0 dyne/cm
    Molar Volume: 353.5±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) =  7.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-011  (Modified Grain method)
    Subcooled liquid VP: 2E-009 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):  0.0008348
       log Kow used: 7.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4887e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.628E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.51  (KowWin est)
  Log Kaw used:  -9.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8892
   Biowin2 (Non-Linear Model)     :   0.9859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8165  (months      )
   Biowin4 (Primary Survey Model) :   3.3903  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4182
   Biowin6 (MITI Non-Linear Model):   0.0861
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4124
 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):  2.67E-007 Pa (2E-009 mm Hg)
  Log Koa (Koawin est  ): 16.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.3 
       Octanol/air (Koa) model:  1.73E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 304.2127 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.315 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.722E+007
      Log Koc:  7.674 

 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 = 4.114 (BCF = 1.3e+004)
       log Kow used: 7.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.077E+008  hours   (4.488E+006 days)
    Half-Life from Model Lake : 1.175E+009  hours   (4.896E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.00533         0.793        1000       
   Water     1.36            1.44e+003    1000       
   Soil      34.2            2.88e+003    1000       
   Sediment  64.4            1.3e+004     0          
     Persistence Time: 5.08e+003 hr

    Click to predict properties on the Chemicalize site


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