ChemSpider 2D Image | 2-[(1-Bromo-2-naphthyl)oxy]-N-heptylacetamide | C19H24BrNO2

2-[(1-Bromo-2-naphthyl)oxy]-N-heptylacetamide

  • Molecular FormulaC19H24BrNO2
  • Average mass378.303 Da
  • Monoisotopic mass377.099030 Da
  • ChemSpider ID1403183

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

2-[(1-Brom-2-naphthyl)oxy]-N-heptylacetamid [German] [ACD/IUPAC Name]
2-[(1-Bromo-2-naphthyl)oxy]-N-heptylacetamide [ACD/IUPAC Name]
2-[(1-Bromo-2-naphtyl)oxy]-N-heptylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(1-bromo-2-naphthalenyl)oxy]-N-heptyl- [ACD/Index Name]
2-(1-bromo(2-naphthyloxy))-N-heptylacetamide
2-(1-bromonaphthalen-2-yl)oxy-N-heptylacetamide
2-(1-Bromo-naphthalen-2-yloxy)-N-heptyl-acetamide
2-[(1-bromonaphthalen-2-yl)oxy]-N-heptylacetamide
349475-29-2 [RN]
AC1LWX8O
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/15333119 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 541.1±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.9±3.0 kJ/mol
    Flash Point: 281.0±24.6 °C
    Index of Refraction: 1.571
    Molar Refractivity: 99.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.01
    ACD/LogD (pH 5.5): 6.13
    ACD/BCF (pH 5.5): 27053.04
    ACD/KOC (pH 5.5): 51780.38
    ACD/LogD (pH 7.4): 6.13
    ACD/BCF (pH 7.4): 27053.04
    ACD/KOC (pH 7.4): 51780.38
    Polar Surface Area: 38 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 42.3±3.0 dyne/cm
    Molar Volume: 301.7±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) =  6.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-010  (Modified Grain method)
    Subcooled liquid VP: 2.62E-008 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):  0.02865
       log Kow used: 6.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1249 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.552E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.05  (KowWin est)
  Log Kaw used:  -8.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9076
   Biowin2 (Non-Linear Model)     :   0.9395
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4132  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7000  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4709
   Biowin6 (MITI Non-Linear Model):   0.2812
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3417
 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):  3.49E-006 Pa (2.62E-008 mm Hg)
  Log Koa (Koawin est  ): 14.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.859 
       Octanol/air (Koa) model:  42.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.7898 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.578 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.025E+005
      Log Koc:  5.011 

 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 = 3.955 (BCF = 9012)
       log Kow used: 6.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.117E+006  hours   (2.966E+005 days)
    Half-Life from Model Lake : 7.764E+007  hours   (3.235E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.36  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.59  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       0.0216          5.16         1000       
   Water     3.3             900          1000       
   Soil      44.8            1.8e+003     1000       
   Sediment  51.9            8.1e+003     0          
     Persistence Time: 3.16e+003 hr

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