ChemSpider 2D Image | 4-Hydroxy-7-methoxy-3-(1-phenyl-propyl)-chromen-2-one | C19H18O4

4-Hydroxy-7-methoxy-3-(1-phenyl-propyl)-chromen-2-one

  • Molecular FormulaC19H18O4
  • Average mass310.344 Da
  • Monoisotopic mass310.120514 Da
  • ChemSpider ID13653249

More details:






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

2H-1-Benzopyran-2-one, 4-hydroxy-7-methoxy-3-(1-phenylpropyl)- [ACD/Index Name]
4-Hydroxy-7-methoxy-3-(1-phenylpropyl)-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-Hydroxy-7-methoxy-3-(1-phenylpropyl)-2H-chromen-2-one [ACD/IUPAC Name]
4-Hydroxy-7-méthoxy-3-(1-phénylpropyl)-2H-chromén-2-one [French] [ACD/IUPAC Name]
4-Hydroxy-7-methoxy-3-(1-phenyl-propyl)-chromen-2-one
7-Methoxy-4-hydroxy-3-(1-phenylpropyl)-2H-1-benzopyran-2-one
41600-33-3 [RN]
Carboxamide-Containing 4-Hydroxycoumarin analogue XI
U03

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 496.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 180.0±22.2 °C
Index of Refraction: 1.620
Molar Refractivity: 86.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 45.03
ACD/KOC (pH 5.5): 268.91
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.64
Polar Surface Area: 56 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 246.1±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-011  (Modified Grain method)
    Subcooled liquid VP: 5.83E-010 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):  5.27
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17013 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.601E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -8.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2474
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7026  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7719  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5952
   Biowin6 (MITI Non-Linear Model):   0.5078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5589
 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):  7.77E-008 Pa (5.83E-010 mm Hg)
  Log Koa (Koawin est  ): 12.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38.6 
       Octanol/air (Koa) model:  1.67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.6485 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.870 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 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    :  1206
      Log Koc:  3.081 

 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 = 2.281 (BCF = 191.2)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.878E+007  hours   (1.616E+006 days)
    Half-Life from Model Lake :  4.23E+008  hours   (1.763E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       0.0458          1.31         1000       
   Water     16.2            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  2.81            8.1e+003     0          
     Persistence Time: 1.18e+003 hr




                    

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