ChemSpider 2D Image | 3-(4-Hydroxy-phenylamino)-3-phenyl-3H-isobenzofuran-1-one | C20H15NO3

3-(4-Hydroxy-phenylamino)-3-phenyl-3H-isobenzofuran-1-one

  • Molecular FormulaC20H15NO3
  • Average mass317.338 Da
  • Monoisotopic mass317.105194 Da
  • ChemSpider ID2378125

More details:

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

1(3H)-Isobenzofuranone, 3-[(4-hydroxyphenyl)amino]-3-phenyl- [ACD/Index Name]
3-(4-Hydroxy-phenylamino)-3-phenyl-3H-isobenzofuran-1-one
3-[(4-Hydroxyphenyl)amino]-3-phenyl-2-benzofuran-1(3H)-on [German] [ACD/IUPAC Name]
3-[(4-Hydroxyphenyl)amino]-3-phenyl-2-benzofuran-1(3H)-one [ACD/IUPAC Name]
3-[(4-Hydroxyphényl)amino]-3-phényl-2-benzofuran-1(3H)-one [French] [ACD/IUPAC Name]
3-(4-hydroxyanilino)-3-phenyl-2-benzofuran-1-one
3-[(4-HYDROXYPHENYL)AMINO]-3-PHENYL-2-BENZOFURAN-1-ONE
337474-34-7 [RN]

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

BAS 01053035 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 581.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.2±3.0 kJ/mol
    Flash Point: 305.6±30.1 °C
    Index of Refraction: 1.713
    Molar Refractivity: 91.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.87
    ACD/LogD (pH 5.5): 3.31
    ACD/BCF (pH 5.5): 191.99
    ACD/KOC (pH 5.5): 1499.60
    ACD/LogD (pH 7.4): 3.31
    ACD/BCF (pH 7.4): 191.66
    ACD/KOC (pH 7.4): 1497.02
    Polar Surface Area: 59 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 67.6±3.0 dyne/cm
    Molar Volume: 232.1±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.8E-011  (Modified Grain method)
    Subcooled liquid VP: 3.73E-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):  1.616
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2315 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.819E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -11.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.726
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5969
   Biowin2 (Non-Linear Model)     :   0.8402
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3694  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4016  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1928
   Biowin6 (MITI Non-Linear Model):   0.0490
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5458
 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):  4.97E-007 Pa (3.73E-009 mm Hg)
  Log Koa (Koawin est  ): 15.726
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.03 
       Octanol/air (Koa) model:  1.31E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.9527 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.039 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.248E+004
      Log Koc:  4.628 

 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 = 2.707 (BCF = 509.4)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.62E+009  hours   (3.592E+008 days)
    Half-Life from Model Lake : 9.403E+010  hours   (3.918E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.00028         4.08         1000       
   Water     10.2            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  6.38            8.1e+003     0          
     Persistence Time: 1.96e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement