ChemSpider 2D Image | N-Acetoxy-N-(7-butyl-9H-fluoren-2-yl)acetamide | C21H23NO3

N-Acetoxy-N-(7-butyl-9H-fluoren-2-yl)acetamide

  • Molecular FormulaC21H23NO3
  • Average mass337.412 Da
  • Monoisotopic mass337.167786 Da
  • ChemSpider ID119626

More details:

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

Acetamide, N-(acetyloxy)-N-(7-butyl-9H-fluoren-2-yl)- [ACD/Index Name]
N-Acetoxy-N-(7-butyl-9H-fluoren-2-yl)acetamid [German] [ACD/IUPAC Name]
N-Acetoxy-N-(7-butyl-9H-fluoren-2-yl)acetamide [ACD/IUPAC Name]
N-Acétoxy-N-(7-butyl-9H-fluorén-2-yl)acétamide [French] [ACD/IUPAC Name]
87005-14-9 [RN]
N-(7-BUTYL-9H-FLUOREN-2-YL)ACETAMIDO ACETATE
N-Acetoxy-7-N-butyl-N-2-acetylaminofluorene
N-Aco-but-aaf

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

Density: 1.2±0.1 g/cm3
Boiling Point: 487.9±53.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 248.9±30.9 °C
Index of Refraction: 1.602
Molar Refractivity: 98.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1625.62
ACD/KOC (pH 5.5): 6919.03
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1625.62
ACD/KOC (pH 7.4): 6919.03
Polar Surface Area: 47 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 285.8±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.53E-009  (Modified Grain method)
    Subcooled liquid VP: 3.54E-007 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):  2.126
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7012 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.364E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -7.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.066
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8047
   Biowin2 (Non-Linear Model)     :   0.7712
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6022  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4929  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2598
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4188
 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):  4.72E-005 Pa (3.54E-007 mm Hg)
  Log Koa (Koawin est  ): 12.066
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0636 
       Octanol/air (Koa) model:  0.286 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.697 
       Mackay model           :  0.836 
       Octanol/air (Koa) model:  0.958 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.7787 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.666 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.460000 E-17 cm3/molecule-sec
      Half-Life =     0.079 Days (at 7E11 mol/cm3)
      Half-Life =      1.902 Hrs
   Fraction sorbed to airborne particulates (phi): 0.766 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.43E+004
      Log Koc:  4.646 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.359E+004  L/mol-sec
  Kb Half-Life at pH 8:      51.003  seconds
  Kb Half-Life at pH 7:       8.501  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.492 (BCF = 310.5)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.621E+006  hours   (1.509E+005 days)
    Half-Life from Model Lake :  3.95E+007  hours   (1.646E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       0.00696         0.783        1000       
   Water     12              900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  4.01            8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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