ChemSpider 2D Image | 7-[(2-Methyl-2-propen-1-yl)oxy]-4-phenyl-2H-chromen-2-one | C19H16O3

7-[(2-Methyl-2-propen-1-yl)oxy]-4-phenyl-2H-chromen-2-one

  • Molecular FormulaC19H16O3
  • Average mass292.328 Da
  • Monoisotopic mass292.109955 Da
  • ChemSpider ID611530

More details:

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

2H-1-Benzopyran-2-one, 7-[(2-methyl-2-propen-1-yl)oxy]-4-phenyl- [ACD/Index Name]
7-[(2-Methyl-2-propen-1-yl)oxy]-4-phenyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-[(2-Methyl-2-propen-1-yl)oxy]-4-phenyl-2H-chromen-2-one [ACD/IUPAC Name]
7-[(2-Méthyl-2-propén-1-yl)oxy]-4-phényl-2H-chromén-2-one [French] [ACD/IUPAC Name]
307547-12-2 [RN]
5675-22-9 [RN]
57165-06-7 [RN]
7-(2-Methyl-allyloxy)-4-phenyl-chromen-2-one
7-(2-methylprop-2-enoxy)-4-phenylchromen-2-one
7-(2-methylprop-2-enyloxy)-4-phenylchromen-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0027873.P001 [DBID]
CBMicro_028011 [DBID]
ZINC00082764 [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: 466.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.8±3.0 kJ/mol
    Flash Point: 200.6±23.3 °C
    Index of Refraction: 1.597
    Molar Refractivity: 84.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.34
    ACD/LogD (pH 5.5): 4.89
    ACD/BCF (pH 5.5): 3083.74
    ACD/KOC (pH 5.5): 10941.50
    ACD/LogD (pH 7.4): 4.89
    ACD/BCF (pH 7.4): 3083.74
    ACD/KOC (pH 7.4): 10941.50
    Polar Surface Area: 36 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 44.6±3.0 dyne/cm
    Molar Volume: 247.7±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.66E-008  (Modified Grain method)
    Subcooled liquid VP: 1.11E-006 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):  5.775
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.61154 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.104E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -5.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0426
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6572  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7369  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5155
   Biowin6 (MITI Non-Linear Model):   0.3431
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3665
 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):  0.000148 Pa (1.11E-006 mm Hg)
  Log Koa (Koawin est  ): 9.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0203 
       Octanol/air (Koa) model:  0.00141 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.423 
       Mackay model           :  0.619 
       Octanol/air (Koa) model:  0.102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.3322 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.163 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.400000 E-17 cm3/molecule-sec
      Half-Life =     0.043 Days (at 7E11 mol/cm3)
      Half-Life =      1.042 Hrs
   Fraction sorbed to airborne particulates (phi): 0.521 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.109E+004
      Log Koc:  4.324 

 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 = 2.340 (BCF = 219)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.641E+004  hours   (1101 days)
    Half-Life from Model Lake : 2.883E+005  hours   (1.201E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       0.029           0.72         1000       
   Water     16.8            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  3.52            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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