Found 237 results

Search term: MF = 'C_{33}H_{32}N_{2}O_{2}'
ChemSpider 2D Image | N,N'-(9H-Fluorene-9,9-diyldi-4,1-phenylene)dibutanamide | C33H32N2O2

N,N'-(9H-Fluorene-9,9-diyldi-4,1-phenylene)dibutanamide

  • Molecular FormulaC33H32N2O2
  • Average mass488.619 Da
  • Monoisotopic mass488.246368 Da
  • ChemSpider ID3521796

More details:

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

Butanamide, N,N'-(9H-fluoren-9-ylidenedi-4,1-phenylene)bis- [ACD/Index Name]
N,N'-(9H-Fluoren-9,9-diyldi-4,1-phenylen)dibutanamid [German] [ACD/IUPAC Name]
N,N'-(9H-Fluorene-9,9-diyldi-4,1-phenylene)dibutanamide [ACD/IUPAC Name]
N,N'-(9H-Fluorène-9,9-diyldi-4,1-phénylène)dibutanamide [French] [ACD/IUPAC Name]
444150-49-6 [RN]
butanamide, N,N'-[9H-fluoren-9-ylidenebis(4,1-phenylene)]bis-
MFCD02828711
N-(4-{9-[4-(butanoylamino)phenyl]fluoren-9-yl}phenyl)butanamide
N-(4-{9-[4-(butyrylamino)phenyl]-9H-fluoren-9-yl}phenyl)butanamide
N,N'-(9H-fluorene-9,9-diyldibenzene-4,1-diyl)dibutanamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 694.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.7±3.0 kJ/mol
    Flash Point: 185.5±31.7 °C
    Index of Refraction: 1.656
    Molar Refractivity: 149.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.11
    ACD/LogD (pH 5.5): 6.43
    ACD/BCF (pH 5.5): 45460.16
    ACD/KOC (pH 5.5): 75077.98
    ACD/LogD (pH 7.4): 6.43
    ACD/BCF (pH 7.4): 45461.00
    ACD/KOC (pH 7.4): 75079.38
    Polar Surface Area: 58 Å2
    Polarizability: 59.3±0.5 10-24cm3
    Surface Tension: 54.1±3.0 dyne/cm
    Molar Volume: 407.3±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) =  7.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  743.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  326.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.37E-018  (Modified Grain method)
    Subcooled liquid VP: 1.12E-014 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):  4.534e-005
       log Kow used: 7.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3978e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.04E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.197E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.21  (KowWin est)
  Log Kaw used:  -12.541  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7513
   Biowin2 (Non-Linear Model)     :   0.4328
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7988  (months      )
   Biowin4 (Primary Survey Model) :   3.4002  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0907
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2160
 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):  1.49E-012 Pa (1.12E-014 mm Hg)
  Log Koa (Koawin est  ): 19.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E+006 
       Octanol/air (Koa) model:  1.38E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.2617 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.716 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.81E+007
      Log Koc:  7.833 

 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 = 4.516 (BCF = 3.281e+004)
       log Kow used: 7.21 (estimated)

 Volatilization from Water:
    Henry LC:  7.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.838E+011  hours   (7.66E+009 days)
    Half-Life from Model Lake : 2.005E+012  hours   (8.356E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.0403          5.43         1000       
   Water     1.45            1.44e+003    1000       
   Soil      33.1            2.88e+003    1000       
   Sediment  65.4            1.3e+004     0          
     Persistence Time: 4.89e+003 hr

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