ChemSpider 2D Image | 5-Methoxy-6,7-bis(pentyloxy)-2-phenyl-4H-chromen-4-one | C26H32O5

5-Methoxy-6,7-bis(pentyloxy)-2-phenyl-4H-chromen-4-one

  • Molecular FormulaC26H32O5
  • Average mass424.529 Da
  • Monoisotopic mass424.224976 Da
  • ChemSpider ID9479781

More details:

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

4H-1-Benzopyran-4-one, 5-methoxy-6,7-bis(pentyloxy)-2-phenyl- [ACD/Index Name]
5-Methoxy-6,7-bis(pentyloxy)-2-phenyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
5-Methoxy-6,7-bis(pentyloxy)-2-phenyl-4H-chromen-4-one [ACD/IUPAC Name]
5-Méthoxy-6,7-bis(pentyloxy)-2-phényl-4H-chromén-4-one [French] [ACD/IUPAC Name]
5-Methoxy-6,7-bis-pentyloxy-2-phenyl-chromen-4-one
792923-76-3 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL433947/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 573.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 245.6±30.2 °C
Index of Refraction: 1.546
Molar Refractivity: 121.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.24
ACD/LogD (pH 5.5): 6.86
ACD/BCF (pH 5.5): 95415.10
ACD/KOC (pH 5.5): 127640.64
ACD/LogD (pH 7.4): 6.86
ACD/BCF (pH 7.4): 95415.10
ACD/KOC (pH 7.4): 127640.64
Polar Surface Area: 54 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 383.3±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) =  6.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.14E-011  (Modified Grain method)
    Subcooled liquid VP: 6.89E-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):  0.00251
       log Kow used: 6.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3213e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.21E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.144E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.95  (KowWin est)
  Log Kaw used:  -8.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4249
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6247  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0645  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7998
   Biowin6 (MITI Non-Linear Model):   0.6542
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0621
 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):  9.19E-007 Pa (6.89E-009 mm Hg)
  Log Koa (Koawin est  ): 15.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.27 
       Octanol/air (Koa) model:  743 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 258.7603 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.762 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.465E+006
      Log Koc:  6.166 

 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 = 2.310 (BCF = 204.1)
       log Kow used: 6.95 (estimated)

 Volatilization from Water:
    Henry LC:  7.21E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.673E+007  hours   (6.972E+005 days)
    Half-Life from Model Lake : 1.825E+008  hours   (7.605E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.82  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.04  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       0.00892         0.72         1000       
   Water     2.1             900          1000       
   Soil      31.6            1.8e+003     1000       
   Sediment  66.2            8.1e+003     0          
     Persistence Time: 3.17e+003 hr

Click to predict properties on the Chemicalize site


Advertisement