ChemSpider 2D Image | (3S)-3-(1-Naphthylamino)-3-phenyl-2-benzofuran-1(3H)-one | C24H17NO2

(3S)-3-(1-Naphthylamino)-3-phenyl-2-benzofuran-1(3H)-one

  • Molecular FormulaC24H17NO2
  • Average mass351.397 Da
  • Monoisotopic mass351.125916 Da
  • ChemSpider ID1621589

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-3-(1-Naphthylamino)-3-phenyl-2-benzofuran-1(3H)-on [German] [ACD/IUPAC Name]
(3S)-3-(1-Naphthylamino)-3-phenyl-2-benzofuran-1(3H)-one [ACD/IUPAC Name]
(3S)-3-(1-Naphtylamino)-3-phényl-2-benzofuran-1(3H)-one [French] [ACD/IUPAC Name]
1(3H)-Isobenzofuranone, 3-(1-naphthalenylamino)-3-phenyl-, (3S)- [ACD/Index Name]

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

ZINC02771307 [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: 595.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.7±3.0 kJ/mol
Flash Point: 313.7±30.1 °C
Index of Refraction: 1.731
Molar Refractivity: 107.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 4.99
ACD/BCF (pH 5.5): 3649.11
ACD/KOC (pH 5.5): 12342.62
ACD/LogD (pH 7.4): 4.99
ACD/BCF (pH 7.4): 3649.11
ACD/KOC (pH 7.4): 12342.62
Polar Surface Area: 38 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 63.3±3.0 dyne/cm
Molar Volume: 267.7±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) =  6.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-011  (Modified Grain method)
    Subcooled liquid VP: 3.46E-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):  0.01953
       log Kow used: 6.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012744 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.256E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.43  (KowWin est)
  Log Kaw used:  -8.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4648
   Biowin2 (Non-Linear Model)     :   0.5664
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2378  (months      )
   Biowin4 (Primary Survey Model) :   3.3128  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0519
   Biowin6 (MITI Non-Linear Model):   0.0167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9128
 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):  4.61E-007 Pa (3.46E-009 mm Hg)
  Log Koa (Koawin est  ): 14.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.5 
       Octanol/air (Koa) model:  142 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.2117 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.616 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.779E+006
      Log Koc:  6.250 

 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 = 4.253 (BCF = 1.789e+004)
       log Kow used: 6.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.628E+006  hours   (4.011E+005 days)
    Half-Life from Model Lake :  1.05E+008  hours   (4.376E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.33  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.56  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       0.0114          1.23         1000       
   Water     1.99            1.44e+003    1000       
   Soil      34.8            2.88e+003    1000       
   Sediment  63.2            1.3e+004     0          
     Persistence Time: 4.45e+003 hr

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