ChemSpider 2D Image | N-(9H-Fluoren-2-yl)-2,2-dimethylpropanamide | C18H19NO

N-(9H-Fluoren-2-yl)-2,2-dimethylpropanamide

  • Molecular FormulaC18H19NO
  • Average mass265.350 Da
  • Monoisotopic mass265.146667 Da
  • ChemSpider ID131242

More details:






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

N-(9H-Fluoren-2-yl)-2,2-dimethylpropanamid [German] [ACD/IUPAC Name]
N-(9H-Fluoren-2-yl)-2,2-dimethylpropanamide [ACD/IUPAC Name]
N-(9H-Fluorén-2-yl)-2,2-diméthylpropanamide [French] [ACD/IUPAC Name]
Propanamide, N-9H-fluoren-2-yl-2,2-dimethyl- [ACD/Index Name]
2-(N-(t-Butylcarbonyl)amino)fluorene
2,2-Dimethyl-N-(2-fluoren-yl)propionamide
60550-93-8 [RN]
AC1L3Y0T
AGN-PC-0JMWF6
CTK8J5787
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04843232 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 471.9±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.5±3.0 kJ/mol
    Flash Point: 286.1±7.8 °C
    Index of Refraction: 1.628
    Molar Refractivity: 81.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.26
    ACD/LogD (pH 5.5): 4.32
    ACD/BCF (pH 5.5): 1119.88
    ACD/KOC (pH 5.5): 5299.00
    ACD/LogD (pH 7.4): 4.32
    ACD/BCF (pH 7.4): 1119.89
    ACD/KOC (pH 7.4): 5299.07
    Polar Surface Area: 29 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 47.1±3.0 dyne/cm
    Molar Volume: 231.0±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) =  3.99
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  423.70  (Adapted Stein & Brown method)
        Melting Pt (deg C):  176.96  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.79E-008  (Modified Grain method)
        Subcooled liquid VP: 2.19E-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):  7.578
           log Kow used: 3.99 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  12.11 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.07E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.668E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.99  (KowWin est)
      Log Kaw used:  -7.072  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.062
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7021
       Biowin2 (Non-Linear Model)     :   0.6869
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2716  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4484  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1139
       Biowin6 (MITI Non-Linear Model):   0.0339
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0288
     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):  0.000292 Pa (2.19E-006 mm Hg)
      Log Koa (Koawin est  ): 11.062
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0103 
           Octanol/air (Koa) model:  0.0283 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.271 
           Mackay model           :  0.451 
           Octanol/air (Koa) model:  0.694 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 174.0841 E-12 cm3/molecule-sec
          Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.737 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): 0.361 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3.125E+004
          Log Koc:  4.495 
    
     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 = 2.373 (BCF = 236.2)
           log Kow used: 3.99 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.07E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.607E+005  hours   (1.92E+004 days)
        Half-Life from Model Lake : 5.026E+006  hours   (2.094E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              29.61  percent
        Total biodegradation:        0.32  percent
        Total sludge adsorption:    29.29  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       0.0136          0.831        1000       
       Water     13.3            900          1000       
       Soil      83.6            1.8e+003     1000       
       Sediment  3.06            8.1e+003     0          
         Persistence Time: 1.48e+003 hr
    
    
    
    
                        

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