ChemSpider 2D Image | 2-Fluoro-N-(1-hydroxy-2-propanyl)-N-(1-naphthyl)acetamide | C15H16FNO2

2-Fluoro-N-(1-hydroxy-2-propanyl)-N-(1-naphthyl)acetamide

  • Molecular FormulaC15H16FNO2
  • Average mass261.291 Da
  • Monoisotopic mass261.116516 Da
  • ChemSpider ID23179

More details:






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

10016-12-3 [RN]
2-Fluor-N-(1-hydroxy-2-propanyl)-N-(1-naphthyl)acetamid [German] [ACD/IUPAC Name]
2-Fluoro-N-(1-hydroxy-2-propanyl)-N-(1-naphthyl)acetamide [ACD/IUPAC Name]
2-Fluoro-N-(1-hydroxy-2-propanyl)-N-(1-naphtyl)acétamide [French] [ACD/IUPAC Name]
2-FLUORO-N-(1-HYDROXYPROPAN-2-YL)-N-(NAPHTHALEN-1-YL)ACETAMIDE
Acetamide, 2-fluoro-N-(2-hydroxy-1-methylethyl)-N-1-naphthalenyl- [ACD/Index Name]
2-(4-Methoxyphenyl)-1,3-dithiane [ACD/IUPAC Name]
2-Fluoro-N-(2-hydroxy-1-methylethyl)-N-(1-naphtyl)acetamide
2-Fluoro-N-(2-hydroxy-1-methylethyl)-N-1-naphthylacetamide
Acetamide, 2-fluoro-N-(2-hydroxy-1-methylethyl)-N-1-naphthyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2138832 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 426.6±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.8±3.0 kJ/mol
    Flash Point: 211.8±24.6 °C
    Index of Refraction: 1.617
    Molar Refractivity: 74.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.77
    ACD/LogD (pH 5.5): 1.97
    ACD/BCF (pH 5.5): 18.34
    ACD/KOC (pH 5.5): 279.18
    ACD/LogD (pH 7.4): 1.97
    ACD/BCF (pH 7.4): 18.34
    ACD/KOC (pH 7.4): 279.18
    Polar Surface Area: 41 Å2
    Polarizability: 29.3±0.5 10-24cm3
    Surface Tension: 49.6±3.0 dyne/cm
    Molar Volume: 211.5±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) =  1.81
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  408.73  (Adapted Stein & Brown method)
        Melting Pt (deg C):  148.26  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.73E-009  (Modified Grain method)
        Subcooled liquid VP: 1.03E-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):  578.2
           log Kow used: 1.81 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2069.7 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Haloacetamides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.58E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.407E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.81  (KowWin est)
      Log Kaw used:  -10.190  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.000
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9920
       Biowin2 (Non-Linear Model)     :   0.9572
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7275  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.8056  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3460
       Biowin6 (MITI Non-Linear Model):   0.0041
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4605
     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):  1.37E-005 Pa (1.03E-007 mm Hg)
      Log Koa (Koawin est  ): 12.000
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.218 
           Octanol/air (Koa) model:  0.245 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.888 
           Mackay model           :  0.946 
           Octanol/air (Koa) model:  0.952 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 151.7253 E-12 cm3/molecule-sec
          Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.846 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.917 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1129
          Log Koc:  3.053 
    
     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 = 0.046 (BCF = 1.113)
           log Kow used: 1.81 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.58E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  5.99E+008  hours   (2.496E+007 days)
        Half-Life from Model Lake : 6.535E+009  hours   (2.723E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.10  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     2.01  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       0.00017         1.69         1000       
       Water     26.7            900          1000       
       Soil      73.2            1.8e+003     1000       
       Sediment  0.0845          8.1e+003     0          
         Persistence Time: 1.32e+003 hr
    
    
    
    
                        

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