ChemSpider 2D Image | 2-(Acetoxyacetylamino)fluorene | C17H15NO3

2-(Acetoxyacetylamino)fluorene

  • Molecular FormulaC17H15NO3
  • Average mass281.306 Da
  • Monoisotopic mass281.105194 Da
  • ChemSpider ID21074

More details:






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

N-Acetoxy-2-acetylaminofluorene
2-(Acetoxyacetylamino)fluorene
Acetamide, N- (acetyloxy)-N-9H-fluoren-2-yl-
Acetamide, N-(acetyloxy)-N-9H-fluoren-2-yl- [ACD/Index Name]
Acetic acid, [N-acetyl-N-(2-fluorenyl)amino] ester
N-(acetyloxy)-N-(9H-fluoren-2-yl)acetamide
N-Acetoxy-N-(9H-fluoren-2-yl)acetamid [German] [ACD/IUPAC Name]
N-Acetoxy-N-(9H-fluoren-2-yl)acetamide [ACD/IUPAC Name]
N-Acétoxy-N-(9H-fluorén-2-yl)acétamide [French] [ACD/IUPAC Name]
2-Acetoxyacetylaminofluorene
More...

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

BRN 2222410 [DBID]
CCRIS 729 [DBID]
NSC 163627 [DBID]
NSC163627 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 445.1±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 223.0±29.6 °C
Index of Refraction: 1.639
Molar Refractivity: 79.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 106.84
ACD/KOC (pH 5.5): 985.79
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 106.84
ACD/KOC (pH 7.4): 985.79
Polar Surface Area: 47 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 54.7±3.0 dyne/cm
Molar Volume: 219.9±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-007  (Modified Grain method)
    Subcooled liquid VP: 4.92E-006 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):  241.3
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  194.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.359E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -8.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6683
   Biowin2 (Non-Linear Model)     :   0.3992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5027  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3733  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1282
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0471
 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):  0.000656 Pa (4.92E-006 mm Hg)
  Log Koa (Koawin est  ): 10.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00457 
       Octanol/air (Koa) model:  0.00689 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.142 
       Mackay model           :  0.268 
       Octanol/air (Koa) model:  0.355 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.1370 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.705 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): 0.205 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4162
      Log Koc:  3.619 

 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 = 0.936 (BCF = 8.633)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.539E+006  hours   (3.558E+005 days)
    Half-Life from Model Lake : 9.315E+007  hours   (3.881E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       0.00124         0.809        1000       
   Water     21.2            900          1000       
   Soil      78.7            1.8e+003     1000       
   Sediment  0.0949          8.1e+003     0          
     Persistence Time: 1.45e+003 hr




                    

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