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ChemSpider 2D Image | MFCD00726762 | C18H16O4

MFCD00726762

  • Molecular FormulaC18H16O4
  • Average mass296.317 Da
  • Monoisotopic mass296.104858 Da
  • ChemSpider ID703536

More details:

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

2H-1-Benzopyran-2-one, 7-[(4-methoxyphenyl)methoxy]-4-methyl- [ACD/Index Name]
7-(4-Methoxy-benzyloxy)-4-methyl-chromen-2-one
7-[(4-Methoxybenzyl)oxy]-4-methyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-[(4-Methoxybenzyl)oxy]-4-methyl-2H-chromen-2-one [ACD/IUPAC Name]
7-[(4-Méthoxybenzyl)oxy]-4-méthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
MFCD00726762
321973-52-8 [RN]
4-methyl-7-p-anisyloxy-coumarin
7-((4-methoxybenzyl)oxy)-4-methyl-2H-chromen-2-one
7-[(4-methoxyphenyl)methoxy]-4-methyl-2H-chromen-2-one
More...

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

AG-690/37012065 [DBID]
BAS 00534795 [DBID]
BIM-0030731.P001 [DBID]
CBMicro_030767 [DBID]
ZINC00312499 [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: 481.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.6±3.0 kJ/mol
    Flash Point: 214.3±28.8 °C
    Index of Refraction: 1.590
    Molar Refractivity: 82.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.94
    ACD/LogD (pH 5.5): 3.99
    ACD/BCF (pH 5.5): 639.36
    ACD/KOC (pH 5.5): 3547.75
    ACD/LogD (pH 7.4): 3.99
    ACD/BCF (pH 7.4): 639.36
    ACD/KOC (pH 7.4): 3547.75
    Polar Surface Area: 45 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 45.5±3.0 dyne/cm
    Molar Volume: 243.8±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.05E-008  (Modified Grain method)
    Subcooled liquid VP: 1.1E-006 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):  81.69
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.765 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-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.933E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -5.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5652
   Biowin2 (Non-Linear Model)     :   0.8454
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6178  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7166  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3738
   Biowin6 (MITI Non-Linear Model):   0.1349
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0864
 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):  0.000147 Pa (1.1E-006 mm Hg)
  Log Koa (Koawin est  ): 7.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0205 
       Octanol/air (Koa) model:  1.3E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.425 
       Mackay model           :  0.621 
       Octanol/air (Koa) model:  0.00104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 272.5782 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.253 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.315001 E-17 cm3/molecule-sec
      Half-Life =     0.123 Days (at 7E11 mol/cm3)
      Half-Life =      2.953 Hrs
   Fraction sorbed to airborne particulates (phi): 0.523 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  714.5
      Log Koc:  2.854 

 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 = 1.282 (BCF = 19.15)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5896  hours   (245.7 days)
    Half-Life from Model Lake : 6.446E+004  hours   (2686 days)

 Removal In Wastewater Treatment:
    Total removal:               3.32  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0354          0.714        1000       
   Water     22.4            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  0.209           8.1e+003     0          
     Persistence Time: 960 hr

    Click to predict properties on the Chemicalize site


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