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Search term: MF = 'C_{16}H_{16}BrNO_{2}'
ChemSpider 2D Image | 3-Bromo-4-methoxy-N-(1-phenylethyl)benzamide | C16H16BrNO2

3-Bromo-4-methoxy-N-(1-phenylethyl)benzamide

  • Molecular FormulaC16H16BrNO2
  • Average mass334.208 Da
  • Monoisotopic mass333.036438 Da
  • ChemSpider ID2178704

More details:

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

3-Brom-4-methoxy-N-(1-phenylethyl)benzamid [German] [ACD/IUPAC Name]
3-Bromo-4-methoxy-N-(1-phenylethyl)benzamide [ACD/IUPAC Name]
3-Bromo-4-méthoxy-N-(1-phényléthyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-bromo-4-methoxy-N-(1-phenylethyl)- [ACD/Index Name]
(3-bromo-4-methoxyphenyl)-N-(phenylethyl)carboxamide
356550-28-2 [RN]
3-Bromo-4-methoxy-N-(1-phenyl-ethyl)-benzamide
3-Bromo-4-methoxy-N-[(1R)-1-phenylethyl]benzamide [ACD/IUPAC Name]
AC1MEKNF
AGN-PC-0JUXYU
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40688551 [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: 445.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.4±3.0 kJ/mol
    Flash Point: 223.3±28.7 °C
    Index of Refraction: 1.587
    Molar Refractivity: 83.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.28
    ACD/LogD (pH 5.5): 4.09
    ACD/BCF (pH 5.5): 750.92
    ACD/KOC (pH 5.5): 3980.62
    ACD/LogD (pH 7.4): 4.09
    ACD/BCF (pH 7.4): 750.92
    ACD/KOC (pH 7.4): 3980.62
    Polar Surface Area: 38 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 43.9±3.0 dyne/cm
    Molar Volume: 247.9±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-008  (Modified Grain method)
    Subcooled liquid VP: 5.19E-007 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):  1.639
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3501 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.683E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -9.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.599
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9482
   Biowin2 (Non-Linear Model)     :   0.9652
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2343  (months      )
   Biowin4 (Primary Survey Model) :   3.4995  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2633
   Biowin6 (MITI Non-Linear Model):   0.1044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2251
 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):  6.92E-005 Pa (5.19E-007 mm Hg)
  Log Koa (Koawin est  ): 13.599
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0434 
       Octanol/air (Koa) model:  9.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.61 
       Mackay model           :  0.776 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.6953 E-12 cm3/molecule-sec
      Half-Life =     0.433 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.197 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.693 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5858
      Log Koc:  3.768 

 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 = 2.611 (BCF = 408.5)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.702E+007  hours   (3.626E+006 days)
    Half-Life from Model Lake : 9.493E+008  hours   (3.956E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.000176        10.4         1000       
   Water     8.06            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  4.98            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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