ChemSpider 2D Image | 3-Hydroxy-2-(4-isopropylphenyl)-6-methyl-4H-chromen-4-one | C19H18O3

3-Hydroxy-2-(4-isopropylphenyl)-6-methyl-4H-chromen-4-one

  • Molecular FormulaC19H18O3
  • Average mass294.344 Da
  • Monoisotopic mass294.125580 Da
  • ChemSpider ID1323673

More details:

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

3-Hydroxy-2-(4-isopropylphenyl)-6-methyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
3-Hydroxy-2-(4-isopropylphenyl)-6-methyl-4H-chromen-4-one [ACD/IUPAC Name]
3-Hydroxy-2-(4-isopropylphényl)-6-méthyl-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 3-hydroxy-6-methyl-2-[4-(1-methylethyl)phenyl]- [ACD/Index Name]
3-hydroxy-6-methyl-2-(4-propan-2-ylphenyl)chromen-4-one
3-hydroxy-6-methyl-2-[4-(methylethyl)phenyl]chromen-4-one
854005-84-8 [RN]
CCG-120304

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

ZINC01933208 [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: 439.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 156.9±22.2 °C
Index of Refraction: 1.623
Molar Refractivity: 84.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.55
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 941.59
ACD/KOC (pH 5.5): 4679.71
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 899.72
ACD/KOC (pH 7.4): 4471.58
Polar Surface Area: 47 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 240.6±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-010  (Modified Grain method)
    Subcooled liquid VP: 5.98E-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):  1.484
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.054963 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.59E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.732E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -5.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0142
   Biowin2 (Non-Linear Model)     :   0.9477
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4784  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4703  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4006
   Biowin6 (MITI Non-Linear Model):   0.2039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5253
 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):  7.97E-007 Pa (5.98E-009 mm Hg)
  Log Koa (Koawin est  ): 10.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.76 
       Octanol/air (Koa) model:  0.00267 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.176 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.4300 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.849 Hrs
   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): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  602.5
      Log Koc:  2.780 

 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 = 2.022 (BCF = 105.2)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  9.59E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.048E+004  hours   (436.5 days)
    Half-Life from Model Lake : 1.144E+005  hours   (4768 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       0.0533          1.53         1000       
   Water     14.1            900          1000       
   Soil      71.7            1.8e+003     1000       
   Sediment  14.2            8.1e+003     0          
     Persistence Time: 1.27e+003 hr

Click to predict properties on the Chemicalize site


Advertisement