ChemSpider 2D Image | 3,5-Dibromo-2-methoxybenzamide | C8H7Br2NO2

3,5-Dibromo-2-methoxybenzamide

  • Molecular FormulaC8H7Br2NO2
  • Average mass308.955 Da
  • Monoisotopic mass306.884338 Da
  • ChemSpider ID21280658

More details:

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

3,5-Dibrom-2-methoxybenzamid [German] [ACD/IUPAC Name]
3,5-Dibromo-2-methoxybenzamide [ACD/IUPAC Name]
3,5-Dibromo-2-méthoxybenzamide [French] [ACD/IUPAC Name]
Benzamide, 3,5-dibromo-2-methoxy- [ACD/Index Name]
3,5-Dibromo-2-methoxy-benzamide
3,5-dibromo-2-methoxybenzamide|benzamide, 3,5-dibromo-2-methoxy-
90050-67-2 [RN]
AGN-PC-05E7BQ
AKOS000299482
ALBB-012984
More...

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

    Density: 1.9±0.1 g/cm3
    Boiling Point: 309.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.1±3.0 kJ/mol
    Flash Point: 141.2±27.9 °C
    Index of Refraction: 1.613
    Molar Refractivity: 57.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.70
    ACD/LogD (pH 5.5): 2.44
    ACD/BCF (pH 5.5): 42.04
    ACD/KOC (pH 5.5): 505.66
    ACD/LogD (pH 7.4): 2.44
    ACD/BCF (pH 7.4): 42.04
    ACD/KOC (pH 7.4): 505.66
    Polar Surface Area: 52 Å2
    Polarizability: 22.7±0.5 10-24cm3
    Surface Tension: 50.9±3.0 dyne/cm
    Molar Volume: 164.5±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.44E-007  (Modified Grain method)
    Subcooled liquid VP: 2.14E-005 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):  188
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  665.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.041E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -9.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7218
   Biowin2 (Non-Linear Model)     :   0.5511
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1321  (months      )
   Biowin4 (Primary Survey Model) :   3.3775  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4653
   Biowin6 (MITI Non-Linear Model):   0.2847
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1758
 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):  0.00285 Pa (2.14E-005 mm Hg)
  Log Koa (Koawin est  ): 11.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00105 
       Octanol/air (Koa) model:  0.0331 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0366 
       Mackay model           :  0.0776 
       Octanol/air (Koa) model:  0.726 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1113 E-12 cm3/molecule-sec
      Half-Life =     3.438 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    41.253 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0571 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  100.3
      Log Koc:  2.001 

 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 = 0.889 (BCF = 7.747)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.948E+007  hours   (2.062E+006 days)
    Half-Life from Model Lake : 5.397E+008  hours   (2.249E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       0.000152        82.5         1000       
   Water     21.9            1.44e+003    1000       
   Soil      78              2.88e+003    1000       
   Sediment  0.0931          1.3e+004     0          
     Persistence Time: 1.95e+003 hr

    Click to predict properties on the Chemicalize site


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