ChemSpider 2D Image | N-Allyl-3-bromo-4-(3-methylbutoxy)benzamide | C15H20BrNO2

N-Allyl-3-bromo-4-(3-methylbutoxy)benzamide

  • Molecular FormulaC15H20BrNO2
  • Average mass326.229 Da
  • Monoisotopic mass325.067749 Da
  • ChemSpider ID12570026

More details:

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

Benzamide, 3-bromo-4-(3-methylbutoxy)-N-2-propen-1-yl- [ACD/Index Name]
N-Allyl-3-brom-4-(3-methylbutoxy)benzamid [German] [ACD/IUPAC Name]
N-Allyl-3-bromo-4-(3-methylbutoxy)benzamide [ACD/IUPAC Name]
N-Allyl-3-bromo-4-(3-méthylbutoxy)benzamide [French] [ACD/IUPAC Name]
[3-bromo-4-(3-methylbutoxy)phenyl]-N-prop-2-enylcarboxamide
3-bromo-4-(3-methylbutoxy)-N-(prop-2-en-1-yl)benzamide
3-bromo-4-(3-methylbutoxy)-N-prop-2-enylbenzamide
882638-47-3 [RN]
AGN-PC-00Q6P9
AKOS000500110
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 404.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.6±3.0 kJ/mol
    Flash Point: 198.5±28.7 °C
    Index of Refraction: 1.530
    Molar Refractivity: 81.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.62
    ACD/LogD (pH 5.5): 3.87
    ACD/BCF (pH 5.5): 518.16
    ACD/KOC (pH 5.5): 3052.24
    ACD/LogD (pH 7.4): 3.87
    ACD/BCF (pH 7.4): 518.16
    ACD/KOC (pH 7.4): 3052.24
    Polar Surface Area: 38 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 37.1±3.0 dyne/cm
    Molar Volume: 264.5±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.75E-008  (Modified Grain method)
    Subcooled liquid VP: 2.41E-006 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):  0.5496
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0381 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.67E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.053E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -7.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8240
   Biowin2 (Non-Linear Model)     :   0.8372
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2299  (months      )
   Biowin4 (Primary Survey Model) :   3.5061  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3718
   Biowin6 (MITI Non-Linear Model):   0.1812
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3077
 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):  0.000321 Pa (2.41E-006 mm Hg)
  Log Koa (Koawin est  ): 12.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00934 
       Octanol/air (Koa) model:  1.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.252 
       Mackay model           :  0.428 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.9973 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.334 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.34 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2906
      Log Koc:  3.463 

 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 = 3.082 (BCF = 1208)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  4.67E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.264E+006  hours   (9.435E+004 days)
    Half-Life from Model Lake :  2.47E+007  hours   (1.029E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       0.00259         3.88         1000       
   Water     6.59            1.44e+003    1000       
   Soil      76.9            2.88e+003    1000       
   Sediment  16.5            1.3e+004     0          
     Persistence Time: 3.34e+003 hr

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