ChemSpider 2D Image | 4,6-Dimethyl-3(4'-hydroxyphenyl)coumarin | C17H14O3

4,6-Dimethyl-3(4'-hydroxyphenyl)coumarin

  • Molecular FormulaC17H14O3
  • Average mass266.291 Da
  • Monoisotopic mass266.094299 Da
  • ChemSpider ID600193

More details:

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

2H-1-Benzopyran-2-one, 3-(4-hydroxyphenyl)-4,6-dimethyl- [ACD/Index Name]
3-(4-Hydroxyphenyl)-4,6-dimethyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-(4-Hydroxyphenyl)-4,6-dimethyl-2H-chromen-2-one [ACD/IUPAC Name]
3-(4-Hydroxyphényl)-4,6-diméthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
4,6-Dimethyl-3(4'-hydroxyphenyl)coumarin
T66 BOVJ DR DQ& E1 H1 [WLN]
331821-43-3 [RN]
4,6-Dimethyl-3-(4???-hydroxyphenyl)coumarin
4,6-Dimethyl-3-(4?-hydroxyphenyl)coumarin
4,6-Dimethyl-3-(4’-hydroxyphenyl)coumarin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00057837 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 475.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 204.9±21.5 °C
Index of Refraction: 1.632
Molar Refractivity: 75.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1677.85
ACD/KOC (pH 5.5): 7077.28
ACD/LogD (pH 7.4): 4.54
ACD/BCF (pH 7.4): 1668.49
ACD/KOC (pH 7.4): 7037.83
Polar Surface Area: 47 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 212.0±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.04E-009  (Modified Grain method)
    Subcooled liquid VP: 1.68E-007 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):  34.64
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.589 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.60E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.098E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -8.640  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9654
   Biowin2 (Non-Linear Model)     :   0.9918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7324  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6637  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4273
   Biowin6 (MITI Non-Linear Model):   0.2573
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0307
 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):  2.24E-005 Pa (1.68E-007 mm Hg)
  Log Koa (Koawin est  ): 12.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.134 
       Octanol/air (Koa) model:  0.832 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.829 
       Mackay model           :  0.915 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.7600 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.740 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.872 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.494E+004
      Log Koc:  4.397 

 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 = 2.296 (BCF = 197.8)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.706E+007  hours   (7.109E+005 days)
    Half-Life from Model Lake : 1.861E+008  hours   (7.755E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       0.00208         0.16         1000       
   Water     12.9            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  2.36            8.1e+003     0          
     Persistence Time: 1.54e+003 hr

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