ChemSpider 2D Image | 1-(5-Hydroxy-2,2-dimethyl-2H-chromen-6-yl)-2-phenylethanone | C19H18O3

1-(5-Hydroxy-2,2-dimethyl-2H-chromen-6-yl)-2-phenylethanone

  • Molecular FormulaC19H18O3
  • Average mass294.344 Da
  • Monoisotopic mass294.125580 Da
  • ChemSpider ID314358

More details:






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

1-(5-Hydroxy-2,2-dimethyl-2H-chromen-6-yl)-2-phenylethanon [German] [ACD/IUPAC Name]
1-(5-Hydroxy-2,2-dimethyl-2H-chromen-6-yl)-2-phenylethanone [ACD/IUPAC Name]
1-(5-Hydroxy-2,2-diméthyl-2H-chromén-6-yl)-2-phényléthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-2-phenyl- [ACD/Index Name]

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

NSC604847 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 458.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.7±3.0 kJ/mol
Flash Point: 165.4±22.2 °C
Index of Refraction: 1.599
Molar Refractivity: 85.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.92
ACD/LogD (pH 5.5): 5.09
ACD/BCF (pH 5.5): 4366.15
ACD/KOC (pH 5.5): 13993.86
ACD/LogD (pH 7.4): 4.84
ACD/BCF (pH 7.4): 2449.21
ACD/KOC (pH 7.4): 7849.92
Polar Surface Area: 47 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 249.7±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-008  (Modified Grain method)
    Subcooled liquid VP: 4.43E-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):  1.382
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.897 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.587E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -6.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8608
   Biowin2 (Non-Linear Model)     :   0.8990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2595  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3006  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2963
   Biowin6 (MITI Non-Linear Model):   0.1075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5091
 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):  5.91E-005 Pa (4.43E-007 mm Hg)
  Log Koa (Koawin est  ): 12.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0508 
       Octanol/air (Koa) model:  0.455 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.647 
       Mackay model           :  0.802 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 258.1925 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.827 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.725 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.972E+004
      Log Koc:  4.295 

 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 = 2.573 (BCF = 373.9)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.476E+005  hours   (1.448E+004 days)
    Half-Life from Model Lake : 3.792E+006  hours   (1.58E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.17  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       0.0167          0.924        1000       
   Water     7.84            900          1000       
   Soil      55.5            1.8e+003     1000       
   Sediment  36.6            8.1e+003     0          
     Persistence Time: 1.93e+003 hr




                    

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