ChemSpider 2D Image | 5-Bromo-N-[3-(pentanoylamino)phenyl]-1-naphthamide | C22H21BrN2O2

5-Bromo-N-[3-(pentanoylamino)phenyl]-1-naphthamide

  • Molecular FormulaC22H21BrN2O2
  • Average mass425.318 Da
  • Monoisotopic mass424.078644 Da
  • ChemSpider ID2795039

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

1-Naphthalenecarboxamide, 5-bromo-N-[3-[(1-oxopentyl)amino]phenyl]- [ACD/Index Name]
5-Brom-N-[3-(pentanoylamino)phenyl]-1-naphthamid [German] [ACD/IUPAC Name]
5-Bromo-N-[3-(pentanoylamino)phényl]-1-naphtamide [French] [ACD/IUPAC Name]
5-Bromo-N-[3-(pentanoylamino)phenyl]-1-naphthamide [ACD/IUPAC Name]
532949-01-2 [RN]
5-BROMO-N-(3-PENTANAMIDOPHENYL)NAPHTHALENE-1-CARBOXAMIDE
5-bromo-N-[3-(pentanoylamino)phenyl]naphthalene-1-carboxamide
5-Bromo-naphthalene-1-carboxylic acid (3-pentanoylamino-phenyl)-amide
AB01276977-01
AC1MSCYC
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-989/41518293 [DBID]
ZINC08439116 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 548.1±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.8±3.0 kJ/mol
    Flash Point: 285.3±24.6 °C
    Index of Refraction: 1.685
    Molar Refractivity: 114.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.63
    ACD/LogD (pH 5.5): 5.15
    ACD/BCF (pH 5.5): 4794.92
    ACD/KOC (pH 5.5): 15007.03
    ACD/LogD (pH 7.4): 5.15
    ACD/BCF (pH 7.4): 4794.95
    ACD/KOC (pH 7.4): 15007.13
    Polar Surface Area: 58 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 56.1±3.0 dyne/cm
    Molar Volume: 301.2±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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-014  (Modified Grain method)
    Subcooled liquid VP: 9.27E-012 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):  0.05793
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0031461 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.555E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -11.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9634
   Biowin2 (Non-Linear Model)     :   0.9254
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3132  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7605  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0977
   Biowin6 (MITI Non-Linear Model):   0.0185
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5733
 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):  1.24E-009 Pa (9.27E-012 mm Hg)
  Log Koa (Koawin est  ): 16.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.43E+003 
       Octanol/air (Koa) model:  6.65E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.4133 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.404 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.164E+004
      Log Koc:  4.790 

 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 = 3.416 (BCF = 2608)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.978E+009  hours   (2.491E+008 days)
    Half-Life from Model Lake : 6.521E+010  hours   (2.717E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       0.0488          2.81         1000       
   Water     7.75            900          1000       
   Soil      55.3            1.8e+003     1000       
   Sediment  36.9            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

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