ChemSpider 2D Image | 5-Bromo-N-[3-(butyrylamino)phenyl]-2-methoxybenzamide | C18H19BrN2O3

5-Bromo-N-[3-(butyrylamino)phenyl]-2-methoxybenzamide

  • Molecular FormulaC18H19BrN2O3
  • Average mass391.259 Da
  • Monoisotopic mass390.057892 Da
  • ChemSpider ID1126235

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

5-Brom-N-[3-(butyrylamino)phenyl]-2-methoxybenzamid [German] [ACD/IUPAC Name]
5-Bromo-N-[3-(butyrylamino)phenyl]-2-methoxybenzamide [ACD/IUPAC Name]
5-Bromo-N-[3-(butyrylamino)phényl]-2-méthoxybenzamide [French] [ACD/IUPAC Name]
Benzamide, 5-bromo-2-methoxy-N-[3-[(1-oxobutyl)amino]phenyl]- [ACD/Index Name]
328959-95-1 [RN]
5-BROMO-N-(3-BUTANAMIDOPHENYL)-2-METHOXYBENZAMIDE
5-Bromo-N-(3-butyrylamino-phenyl)-2-methoxy-benzamide
5-bromo-N-[3-(butanoylamino)phenyl]-2-methoxybenzamide
AC1LQ6WZ
AGN-PC-0K3ZA0
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01180176 [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: 508.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.9±3.0 kJ/mol
    Flash Point: 261.6±30.1 °C
    Index of Refraction: 1.638
    Molar Refractivity: 98.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.06
    ACD/LogD (pH 5.5): 3.68
    ACD/BCF (pH 5.5): 370.60
    ACD/KOC (pH 5.5): 2401.18
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 370.60
    ACD/KOC (pH 7.4): 2401.18
    Polar Surface Area: 67 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 52.0±3.0 dyne/cm
    Molar Volume: 274.6±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-012  (Modified Grain method)
    Subcooled liquid VP: 3.2E-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):  2.134
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.26472 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.943E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -11.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.184
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0031
   Biowin2 (Non-Linear Model)     :   0.9679
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0320  (months      )
   Biowin4 (Primary Survey Model) :   3.6177  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3206
   Biowin6 (MITI Non-Linear Model):   0.0806
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8968
 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):  4.27E-008 Pa (3.2E-010 mm Hg)
  Log Koa (Koawin est  ): 15.184
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  70.3 
       Octanol/air (Koa) model:  375 
   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 =  90.1875 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.423 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    :  2099
      Log Koc:  3.322 

 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 = 2.195 (BCF = 156.7)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  9.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.257E+010  hours   (5.239E+008 days)
    Half-Life from Model Lake : 1.372E+011  hours   (5.716E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       0.00195         2.85         1000       
   Water     8.92            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.48            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

    Click to predict properties on the Chemicalize site


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