ChemSpider 2D Image | 5-Bromo-N-[4-(4-morpholinylmethyl)phenyl]-1-naphthamide | C22H21BrN2O2

5-Bromo-N-[4-(4-morpholinylmethyl)phenyl]-1-naphthamide

  • Molecular FormulaC22H21BrN2O2
  • Average mass425.318 Da
  • Monoisotopic mass424.078644 Da
  • ChemSpider ID2729367

More details:

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

1-Naphthalenecarboxamide, 5-bromo-N-[4-(4-morpholinylmethyl)phenyl]- [ACD/Index Name]
5-Brom-N-[4-(4-morpholinylmethyl)phenyl]-1-naphthamid [German] [ACD/IUPAC Name]
5-Bromo-N-[4-(4-morpholinylméthyl)phényl]-1-naphtamide [French] [ACD/IUPAC Name]
5-Bromo-N-[4-(4-morpholinylmethyl)phenyl]-1-naphthamide [ACD/IUPAC Name]
5-Bromo-N-[4-(morpholin-4-ylmethyl)phenyl]-1-naphthamide
(5-bromonaphthyl)-N-[4-(morpholin-4-ylmethyl)phenyl]carboxamide
5-bromo-N-[4-(morpholin-4-ylmethyl)phenyl]naphthalene-1-carboxamide
5-BROMO-N-{4-[(MORPHOLIN-4-YL)METHYL]PHENYL}NAPHTHALENE-1-CARBOXAMIDE
5-Bromo-naphthalene-1-carboxylic acid (4-morpholin-4-ylmethyl-phenyl)-amide
638153-30-7 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 496.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.4±3.0 kJ/mol
    Flash Point: 253.8±27.3 °C
    Index of Refraction: 1.688
    Molar Refractivity: 112.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.58
    ACD/LogD (pH 5.5): 2.87
    ACD/BCF (pH 5.5): 47.31
    ACD/KOC (pH 5.5): 260.98
    ACD/LogD (pH 7.4): 3.94
    ACD/BCF (pH 7.4): 561.40
    ACD/KOC (pH 7.4): 3096.84
    Polar Surface Area: 42 Å2
    Polarizability: 44.8±0.5 10-24cm3
    Surface Tension: 59.6±3.0 dyne/cm
    Molar Volume: 296.0±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-012  (Modified Grain method)
    Subcooled liquid VP: 3.31E-010 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):  0.6298
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7347 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.129E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -14.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0922
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8056  (months      )
   Biowin4 (Primary Survey Model) :   2.9883  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2378
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5056
 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):  4.41E-008 Pa (3.31E-010 mm Hg)
  Log Koa (Koawin est  ): 18.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  68 
       Octanol/air (Koa) model:  4.55E+005 
   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 = 170.3197 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.754 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    :  1.072E+004
      Log Koc:  4.030 

 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 = 2.482 (BCF = 303.4)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.784E+012  hours   (2.826E+011 days)
    Half-Life from Model Lake :   7.4E+013  hours   (3.083E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       3.66e-006       1.51         1000       
   Water     8.32            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.42            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

    Click to predict properties on the Chemicalize site


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