ChemSpider 2D Image | N-(9H-Fluoren-9-yl)-3-methyl-2-phenylbutanamide | C24H23NO

N-(9H-Fluoren-9-yl)-3-methyl-2-phenylbutanamide

  • Molecular FormulaC24H23NO
  • Average mass341.445 Da
  • Monoisotopic mass341.177979 Da
  • ChemSpider ID3806398

More details:

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

Benzeneacetamide, N-9H-fluoren-9-yl-α-(1-methylethyl)- [ACD/Index Name]
N-(9H-Fluoren-9-yl)-3-methyl-2-phenylbutanamid [German] [ACD/IUPAC Name]
N-(9H-Fluoren-9-yl)-3-methyl-2-phenylbutanamide [ACD/IUPAC Name]
N-(9H-Fluorén-9-yl)-3-méthyl-2-phénylbutanamide [French] [ACD/IUPAC Name]
797774-72-2 [RN]
N-(9H-Fluoren-9-yl)-3-methyl-2-phenyl-butyramide

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

MLS000592215 [DBID]
SMR000218426 [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: 560.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.3±3.0 kJ/mol
    Flash Point: 340.3±15.1 °C
    Index of Refraction: 1.636
    Molar Refractivity: 105.6±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.72
    ACD/LogD (pH 5.5): 6.07
    ACD/BCF (pH 5.5): 24290.40
    ACD/KOC (pH 5.5): 47937.93
    ACD/LogD (pH 7.4): 6.07
    ACD/BCF (pH 7.4): 24290.40
    ACD/KOC (pH 7.4): 47937.93
    Polar Surface Area: 29 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 50.7±5.0 dyne/cm
    Molar Volume: 294.5±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) =  5.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.4E-011  (Modified Grain method)
    Subcooled liquid VP: 8.24E-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):  0.007635
       log Kow used: 5.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024073 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.766E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.68  (KowWin est)
  Log Kaw used:  -9.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.047
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9779
   Biowin2 (Non-Linear Model)     :   0.9619
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3375  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4969  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1396
   Biowin6 (MITI Non-Linear Model):   0.0119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1275
 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):  1.1E-006 Pa (8.24E-009 mm Hg)
  Log Koa (Koawin est  ): 15.047
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.73 
       Octanol/air (Koa) model:  274 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.0592 E-12 cm3/molecule-sec
      Half-Life =     0.324 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.882 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.643E+006
      Log Koc:  6.422 

 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 = 3.674 (BCF = 4716)
       log Kow used: 5.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.03E+008  hours   (4.293E+006 days)
    Half-Life from Model Lake : 1.124E+009  hours   (4.684E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              90.17  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.41  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       0.00713         7.76         1000       
   Water     4.6             900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  40.9            8.1e+003     0          
     Persistence Time: 2.93e+003 hr

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