ChemSpider 2D Image | 2-(5-Bromo-2-ethoxy-4-formylphenoxy)acetamide | C11H12BrNO4

2-(5-Bromo-2-ethoxy-4-formylphenoxy)acetamide

  • Molecular FormulaC11H12BrNO4
  • Average mass302.121 Da
  • Monoisotopic mass300.994965 Da
  • ChemSpider ID716393

More details:

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

2-(5-Brom-2-ethoxy-4-formylphenoxy)acetamid [German] [ACD/IUPAC Name]
2-(5-Bromo-2-ethoxy-4-formylphenoxy)acetamide [ACD/IUPAC Name]
2-(5-Bromo-2-éthoxy-4-formylphénoxy)acétamide [French] [ACD/IUPAC Name]
486994-11-0 [RN]
Acetamide, 2-(5-bromo-2-ethoxy-4-formylphenoxy)- [ACD/Index Name]
42902-34-1 [RN]
AC1LGEHS
AGN-PC-0JWJGC
CTK6G0719
MFCD02257024 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-655/15531015 [DBID]
ZINC00336060 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 487.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.3±3.0 kJ/mol
    Flash Point: 248.5±28.7 °C
    Index of Refraction: 1.587
    Molar Refractivity: 66.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.96
    ACD/LogD (pH 5.5): 1.34
    ACD/BCF (pH 5.5): 6.13
    ACD/KOC (pH 5.5): 127.50
    ACD/LogD (pH 7.4): 1.34
    ACD/BCF (pH 7.4): 6.13
    ACD/KOC (pH 7.4): 127.50
    Polar Surface Area: 79 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 50.2±3.0 dyne/cm
    Molar Volume: 199.1±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.14E-008  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  1064
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5123.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.547E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -11.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2520
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2474  (months      )
   Biowin4 (Primary Survey Model) :   3.8146  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0243
   Biowin6 (MITI Non-Linear Model):   0.9370
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5284
 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):  0.000221 Pa (1.66E-006 mm Hg)
  Log Koa (Koawin est  ): 13.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  3.82 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.329 
       Mackay model           :  0.52 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.1805 E-12 cm3/molecule-sec
      Half-Life =     0.322 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.868 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.424 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.86
      Log Koc:  1.622 

 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 = 0.246 (BCF = 1.764)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.812E+010  hours   (1.588E+009 days)
    Half-Life from Model Lake : 4.158E+011  hours   (1.733E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       4.42e-007       7.74         1000       
   Water     39.9            1.44e+003    1000       
   Soil      60              2.88e+003    1000       
   Sediment  0.0908          1.3e+004     0          
     Persistence Time: 1.36e+003 hr

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