ChemSpider 2D Image | 5-Bromo-N-[4-(isobutyrylamino)-3-methoxyphenyl]-2-methoxy-3-methylbenzamide | C20H23BrN2O4

5-Bromo-N-[4-(isobutyrylamino)-3-methoxyphenyl]-2-methoxy-3-methylbenzamide

  • Molecular FormulaC20H23BrN2O4
  • Average mass435.312 Da
  • Monoisotopic mass434.084106 Da
  • ChemSpider ID1654260

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

5-Brom-N-[4-(isobutyrylamino)-3-methoxyphenyl]-2-methoxy-3-methylbenzamid [German] [ACD/IUPAC Name]
5-Bromo-N-[4-(isobutyrylamino)-3-methoxyphenyl]-2-methoxy-3-methylbenzamide [ACD/IUPAC Name]
5-Bromo-N-[4-(isobutyrylamino)-3-méthoxyphényl]-2-méthoxy-3-méthylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 5-bromo-2-methoxy-N-[3-methoxy-4-[(2-methyl-1-oxopropyl)amino]phenyl]-3-methyl- [ACD/Index Name]
5-BROMO-2-METHOXY-N-[3-METHOXY-4-(2-METHYLPROPANAMIDO)PHENYL]-3-METHYLBENZAMIDE
5-bromo-2-methoxy-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]-3-methylbenzamide
5-bromo-2-methoxy-N-{3-methoxy-4-[(2-methylpropanoyl)amino]phenyl}-3-methylbenzamide
5-Bromo-N-(4-isobutyrylamino-3-methoxy-phenyl)-2-methoxy-3-methyl-benzamide
708284-13-3 [RN]
AC1M3J27
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02860502 [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: 527.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.2±3.0 kJ/mol
    Flash Point: 272.9±30.1 °C
    Index of Refraction: 1.616
    Molar Refractivity: 110.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.53
    ACD/LogD (pH 5.5): 3.68
    ACD/BCF (pH 5.5): 366.07
    ACD/KOC (pH 5.5): 2379.69
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 366.32
    ACD/KOC (pH 7.4): 2381.28
    Polar Surface Area: 77 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 47.8±3.0 dyne/cm
    Molar Volume: 315.2±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-013  (Modified Grain method)
    Subcooled liquid VP: 5.89E-011 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):  1.154
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.069281 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.01E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.644E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -12.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1688
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8017  (months      )
   Biowin4 (Primary Survey Model) :   3.5627  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2611
   Biowin6 (MITI Non-Linear Model):   0.0378
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2767
 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):  7.85E-009 Pa (5.89E-011 mm Hg)
  Log Koa (Koawin est  ): 16.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  382 
       Octanol/air (Koa) model:  5.62E+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 =  77.1134 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.664 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    :  2157
      Log Koc:  3.334 

 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 = 2.188 (BCF = 154.3)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  6.01E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.033E+011  hours   (8.469E+009 days)
    Half-Life from Model Lake : 2.217E+012  hours   (9.239E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       0.000763        3.33         1000       
   Water     8.85            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.43            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

    Click to predict properties on the Chemicalize site


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