ChemSpider 2D Image | 3-Bromo-4-(2-methoxyethoxy)-N-(2-methoxyethyl)benzamide | C13H18BrNO4

3-Bromo-4-(2-methoxyethoxy)-N-(2-methoxyethyl)benzamide

  • Molecular FormulaC13H18BrNO4
  • Average mass332.190 Da
  • Monoisotopic mass331.041901 Da
  • ChemSpider ID12570332

More details:

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

3-Brom-4-(2-methoxyethoxy)-N-(2-methoxyethyl)benzamid [German] [ACD/IUPAC Name]
3-Bromo-4-(2-methoxyethoxy)-N-(2-methoxyethyl)benzamide [ACD/IUPAC Name]
3-Bromo-4-(2-méthoxyéthoxy)-N-(2-méthoxyéthyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-bromo-4-(2-methoxyethoxy)-N-(2-methoxyethyl)- [ACD/Index Name]
[3-bromo-4-(2-methoxyethoxy)phenyl]-N-(2-methoxyethyl)carboxamide
3-Bromo-4-(2-methoxy-ethoxy)-N-(2-methoxy-ethyl)-benzamide
882107-82-6 [RN]
AGN-PC-00Q6K1
AKOS000499884
AN-329/43385341
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 428.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.4±3.0 kJ/mol
    Flash Point: 213.1±28.7 °C
    Index of Refraction: 1.525
    Molar Refractivity: 76.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.52
    ACD/LogD (pH 5.5): 1.58
    ACD/BCF (pH 5.5): 9.39
    ACD/KOC (pH 5.5): 172.97
    ACD/LogD (pH 7.4): 1.58
    ACD/BCF (pH 7.4): 9.39
    ACD/KOC (pH 7.4): 172.97
    Polar Surface Area: 57 Å2
    Polarizability: 30.2±0.5 10-24cm3
    Surface Tension: 40.1±3.0 dyne/cm
    Molar Volume: 248.7±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-008  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  323.8
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7492.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.792E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -11.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1264
   Biowin2 (Non-Linear Model)     :   0.0049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1994  (months      )
   Biowin4 (Primary Survey Model) :   3.4780  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4386
   Biowin6 (MITI Non-Linear Model):   0.1899
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4098
 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):  0.000195 Pa (1.46E-006 mm Hg)
  Log Koa (Koawin est  ): 13.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0154 
       Octanol/air (Koa) model:  9.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.358 
       Mackay model           :  0.552 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.2040 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.719 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.455 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.27
      Log Koc:  1.011 

 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 = 0.552 (BCF = 3.565)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.852E+010  hours   (1.605E+009 days)
    Half-Life from Model Lake : 4.203E+011  hours   (1.751E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       4.16e-007       5.44         1000       
   Water     31.7            1.44e+003    1000       
   Soil      68.2            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.58e+003 hr

    Click to predict properties on the Chemicalize site


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