ChemSpider 2D Image | 3-Phenyl-3-prop-2-ynyloxy-3H-isobenzofuran-1-one | C17H12O3

3-Phenyl-3-prop-2-ynyloxy-3H-isobenzofuran-1-one

  • Molecular FormulaC17H12O3
  • Average mass264.275 Da
  • Monoisotopic mass264.078644 Da
  • ChemSpider ID2121385

More details:

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

1(3H)-Isobenzofuranone, 3-phenyl-3-(2-propyn-1-yloxy)- [ACD/Index Name]
3-Phenyl-3-(2-propin-1-yloxy)-2-benzofuran-1(3H)-on [German] [ACD/IUPAC Name]
3-Phenyl-3-(2-propyn-1-yloxy)-2-benzofuran-1(3H)-one [ACD/IUPAC Name]
3-Phényl-3-(2-propyn-1-yloxy)-2-benzofuran-1(3H)-one [French] [ACD/IUPAC Name]
3-Phenyl-3-prop-2-ynyloxy-3H-isobenzofuran-1-one
333432-03-4 [RN]
3-phenyl-3-(2-propynyloxy)-2-benzofuran-1(3H)-one
3-PHENYL-3-(PROP-2-YN-1-YLOXY)-2-BENZOFURAN-1-ONE
3-phenyl-3-prop-2-ynoxy-2-benzofuran-1-one
AC1MDY3M
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/36801002 [DBID]
BAS 01053112 [DBID]
ChemDiv1_019879 [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: 462.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±3.0 kJ/mol
    Flash Point: 198.6±23.3 °C
    Index of Refraction: 1.631
    Molar Refractivity: 74.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.99
    ACD/LogD (pH 5.5): 3.09
    ACD/BCF (pH 5.5): 130.36
    ACD/KOC (pH 5.5): 1136.63
    ACD/LogD (pH 7.4): 3.09
    ACD/BCF (pH 7.4): 130.36
    ACD/KOC (pH 7.4): 1136.63
    Polar Surface Area: 36 Å2
    Polarizability: 29.3±0.5 10-24cm3
    Surface Tension: 55.9±5.0 dyne/cm
    Molar Volume: 207.8±5.0 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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-007  (Modified Grain method)
    Subcooled liquid VP: 4.87E-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):  14.72
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0682 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Propargyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.740E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -6.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3927
   Biowin2 (Non-Linear Model)     :   0.4955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5566  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5371  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4621
   Biowin6 (MITI Non-Linear Model):   0.2984
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1982
 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):  0.000649 Pa (4.87E-006 mm Hg)
  Log Koa (Koawin est  ): 10.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00462 
       Octanol/air (Koa) model:  0.0105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.143 
       Mackay model           :  0.27 
       Octanol/air (Koa) model:  0.456 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.9091 E-12 cm3/molecule-sec
      Half-Life =     0.512 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.139 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.206 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1773
      Log Koc:  3.249 

 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 = 2.119 (BCF = 131.5)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.633E+005  hours   (1.514E+004 days)
    Half-Life from Model Lake : 3.963E+006  hours   (1.651E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       0.0219          12.3         1000       
   Water     11.7            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.24            8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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