ChemSpider 2D Image | 7-Hydroxy-2,8-dimethyl-3-o-tolyl-chromen-4-one | C18H16O3

7-Hydroxy-2,8-dimethyl-3-o-tolyl-chromen-4-one

  • Molecular FormulaC18H16O3
  • Average mass280.318 Da
  • Monoisotopic mass280.109955 Da
  • ChemSpider ID4550485

More details:

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

4H-1-Benzopyran-4-one, 7-hydroxy-2,8-dimethyl-3-(2-methylphenyl)- [ACD/Index Name]
7-Hydroxy-2,8-dimethyl-3-(2-methylphenyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
7-Hydroxy-2,8-dimethyl-3-(2-methylphenyl)-4H-chromen-4-one [ACD/IUPAC Name]
7-Hydroxy-2,8-diméthyl-3-(2-méthylphényl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
7-Hydroxy-2,8-dimethyl-3-o-tolyl-chromen-4-one
MFCD01995516 [MDL number]
315233-70-6 [RN]
7-hydroxy-2,8-dimethyl-3-(o-tolyl)-4H-chromen-4-one

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

EU-0006141 [DBID]
ZINC00390280 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 481.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 178.4±22.2 °C
Index of Refraction: 1.623
Molar Refractivity: 80.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1422.88
ACD/KOC (pH 5.5): 6262.32
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 647.36
ACD/KOC (pH 7.4): 2849.15
Polar Surface Area: 47 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 228.2±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.66E-009  (Modified Grain method)
    Subcooled liquid VP: 3.08E-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):  6.236
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0245 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.17E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.531E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -9.533  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9780
   Biowin2 (Non-Linear Model)     :   0.9472
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4058  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4008  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3880
   Biowin6 (MITI Non-Linear Model):   0.1725
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6928
 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):  4.11E-005 Pa (3.08E-007 mm Hg)
  Log Koa (Koawin est  ): 14.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0731 
       Octanol/air (Koa) model:  39.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.725 
       Mackay model           :  0.854 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.0480 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.537 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.250000 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.79 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.126E+004
      Log Koc:  4.051 

 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 = 2.056 (BCF = 113.7)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  7.17E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.367E+008  hours   (5.697E+006 days)
    Half-Life from Model Lake : 1.491E+009  hours   (6.215E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       0.000211        0.293        1000       
   Water     9.59            900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  10.6            8.1e+003     0          
     Persistence Time: 2.03e+003 hr

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