ChemSpider 2D Image | N-(4-Bromo-2-methylphenyl)-1,3-benzodioxole-5-carboxamide | C15H12BrNO3

N-(4-Bromo-2-methylphenyl)-1,3-benzodioxole-5-carboxamide

  • Molecular FormulaC15H12BrNO3
  • Average mass334.165 Da
  • Monoisotopic mass333.000061 Da
  • ChemSpider ID765651

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

1,3-Benzodioxole-5-carboxamide, N-(4-bromo-2-methylphenyl)- [ACD/Index Name]
N-(4-Brom-2-methylphenyl)-1,3-benzodioxol-5-carboxamid [German] [ACD/IUPAC Name]
N-(4-Bromo-2-methylphenyl)-1,3-benzodioxole-5-carboxamide [ACD/IUPAC Name]
N-(4-Bromo-2-méthylphényl)-1,3-benzodioxole-5-carboxamide [French] [ACD/IUPAC Name]
349114-16-5 [RN]
AC1LGTYQ
AGN-PC-0JXFJK
AKOS000174067
Benzo[1,3]dioxole-5-carboxylic acid (4-bromo-2-methyl-phenyl)-amide
LROHUGVNWHZAAG-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-652/13116014 [DBID]
ZINC00445523 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 379.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.7±3.0 kJ/mol
    Flash Point: 183.1±27.9 °C
    Index of Refraction: 1.674
    Molar Refractivity: 79.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.66
    ACD/LogD (pH 5.5): 2.95
    ACD/BCF (pH 5.5): 103.36
    ACD/KOC (pH 5.5): 962.71
    ACD/LogD (pH 7.4): 2.95
    ACD/BCF (pH 7.4): 103.36
    ACD/KOC (pH 7.4): 962.71
    Polar Surface Area: 48 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 60.2±3.0 dyne/cm
    Molar Volume: 211.9±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-009  (Modified Grain method)
    Subcooled liquid VP: 2.36E-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):  196.1
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  376.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.588E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -9.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.044
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0482
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1783  (months      )
   Biowin4 (Primary Survey Model) :   3.3295  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1187
   Biowin6 (MITI Non-Linear Model):   0.0187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2449
 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):  3.15E-005 Pa (2.36E-007 mm Hg)
  Log Koa (Koawin est  ): 11.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0953 
       Octanol/air (Koa) model:  0.0272 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.775 
       Mackay model           :  0.884 
       Octanol/air (Koa) model:  0.685 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.6707 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.643 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 0.83 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.74
      Log Koc:  1.411 

 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 = 0.738 (BCF = 5.468)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.526E+007  hours   (2.719E+006 days)
    Half-Life from Model Lake : 7.119E+008  hours   (2.966E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.000729        1.03         1000       
   Water     26.2            1.44e+003    1000       
   Soil      73.7            2.88e+003    1000       
   Sediment  0.0896          1.3e+004     0          
     Persistence Time: 1.75e+003 hr

    Click to predict properties on the Chemicalize site


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