ChemSpider 2D Image | 2-[4-(Benzyloxy)-3-methoxyphenyl]-4H-benzo[h]chromene | C27H22O3

2-[4-(Benzyloxy)-3-methoxyphenyl]-4H-benzo[h]chromene

  • Molecular FormulaC27H22O3
  • Average mass394.462 Da
  • Monoisotopic mass394.156891 Da
  • ChemSpider ID111644

More details:

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

2-[4-(Benzyloxy)-3-methoxyphenyl]-4H-benzo[h]chromen [German] [ACD/IUPAC Name]
2-[4-(Benzyloxy)-3-methoxyphenyl]-4H-benzo[h]chromene [ACD/IUPAC Name]
2-[4-(Benzyloxy)-3-méthoxyphényl]-4H-benzo[h]chromène [French] [ACD/IUPAC Name]
4H-Naphtho(1,2-b)pyran, 2-(3-methoxy-4-(phenylmethoxy)phenyl)-
4H-Naphtho[1,2-b]pyran, 2-[3-methoxy-4-(phenylmethoxy)phenyl]- [ACD/Index Name]
131612-93-6 [RN]
4'-Benzyloxy-3'-methoxy-7,8-benzoflavone
4'-Bmbf

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 588.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 84.6±3.0 kJ/mol
Flash Point: 203.6±27.4 °C
Index of Refraction: 1.657
Molar Refractivity: 119.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.10
ACD/LogD (pH 5.5): 6.47
ACD/BCF (pH 5.5): 49115.70
ACD/KOC (pH 5.5): 79351.95
ACD/LogD (pH 7.4): 6.47
ACD/BCF (pH 7.4): 49115.70
ACD/KOC (pH 7.4): 79351.95
Polar Surface Area: 28 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 325.6±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) =  7.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-011  (Modified Grain method)
    Subcooled liquid VP: 4.89E-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):  0.002992
       log Kow used: 7.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1557e-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 :   1.50E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.881E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.08  (KowWin est)
  Log Kaw used:  -7.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1382
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1002  (months      )
   Biowin4 (Primary Survey Model) :   3.4463  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1345
   Biowin6 (MITI Non-Linear Model):   0.0319
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0299
 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):  6.52E-007 Pa (4.89E-009 mm Hg)
  Log Koa (Koawin est  ): 14.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.6 
       Octanol/air (Koa) model:  48.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.7731 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.551 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.249992 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Min
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.637E+007
      Log Koc:  7.214 

 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 = 4.704 (BCF = 5.053e+004)
       log Kow used: 7.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.752E+005  hours   (3.23E+004 days)
    Half-Life from Model Lake : 8.457E+006  hours   (3.524E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       0.00303         0.295        1000       
   Water     1.54            1.44e+003    1000       
   Soil      30.6            2.88e+003    1000       
   Sediment  67.9            1.3e+004     0          
     Persistence Time: 4.59e+003 hr

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