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ChemSpider 2D Image | 4-Phenyl-7-[(3,4,5-trimethoxybenzyl)oxy]-2H-chromen-2-one | C25H22O6

4-Phenyl-7-[(3,4,5-trimethoxybenzyl)oxy]-2H-chromen-2-one

  • Molecular FormulaC25H22O6
  • Average mass418.439 Da
  • Monoisotopic mass418.141632 Da
  • ChemSpider ID1110779

More details:

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

2H-1-Benzopyran-2-one, 4-phenyl-7-[(3,4,5-trimethoxyphenyl)methoxy]- [ACD/Index Name]
4-Phenyl-7-[(3,4,5-trimethoxybenzyl)oxy]-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-Phenyl-7-[(3,4,5-trimethoxybenzyl)oxy]-2H-chromen-2-one [ACD/IUPAC Name]
4-Phényl-7-[(3,4,5-triméthoxybenzyl)oxy]-2H-chromén-2-one [French] [ACD/IUPAC Name]
376380-25-5 [RN]
4-phenyl-7-[(3,4,5-trimethoxyphenyl)methoxy]-2H-chromen-2-one
4-phenyl-7-[(3,4,5-trimethoxyphenyl)methoxy]chromen-2-one
AC1LP3IJ
AGN-PC-0K3ORI
AKOS016383196
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01156075 [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: 591.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.2±3.0 kJ/mol
    Flash Point: 256.1±30.2 °C
    Index of Refraction: 1.603
    Molar Refractivity: 115.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.07
    ACD/LogD (pH 5.5): 4.97
    ACD/BCF (pH 5.5): 3555.25
    ACD/KOC (pH 5.5): 12114.54
    ACD/LogD (pH 7.4): 4.97
    ACD/BCF (pH 7.4): 3555.25
    ACD/KOC (pH 7.4): 12114.54
    Polar Surface Area: 63 Å2
    Polarizability: 45.8±0.5 10-24cm3
    Surface Tension: 47.9±3.0 dyne/cm
    Molar Volume: 336.0±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.14E-012  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  4.174
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.070251 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.780E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -9.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8990
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2536  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6995  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4260
   Biowin6 (MITI Non-Linear Model):   0.0864
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2948
 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):  1.39E-007 Pa (1.04E-009 mm Hg)
  Log Koa (Koawin est  ): 12.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.6 
       Octanol/air (Koa) model:  0.582 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 447.9027 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.194 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.770000 E-17 cm3/molecule-sec
      Half-Life =     0.083 Days (at 7E11 mol/cm3)
      Half-Life =      1.997 Hrs
   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    :  3.868E+004
      Log Koc:  4.588 

 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 = 1.780 (BCF = 60.28)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.004E+007  hours   (2.918E+006 days)
    Half-Life from Model Lake : 7.641E+008  hours   (3.184E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       0.0178          0.445        1000       
   Water     18              900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  0.674           8.1e+003     0          
     Persistence Time: 1.1e+003 hr

    Click to predict properties on the Chemicalize site


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