ChemSpider 2D Image | 2-(2-Acetyl-4-bromophenoxy)-N-[2-methoxy-5-(2-methyl-2-propanyl)phenyl]acetamide | C21H24BrNO4

2-(2-Acetyl-4-bromophenoxy)-N-[2-methoxy-5-(2-methyl-2-propanyl)phenyl]acetamide

  • Molecular FormulaC21H24BrNO4
  • Average mass434.324 Da
  • Monoisotopic mass433.088867 Da
  • ChemSpider ID1900066

More details:

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

2-(2-Acetyl-4-bromophenoxy)-N-[2-methoxy-5-(2-methyl-2-propanyl)phenyl]acetamide [ACD/IUPAC Name]
2-(2-Acétyl-4-bromophénoxy)-N-[2-méthoxy-5-(2-méthyl-2-propanyl)phényl]acétamide [French] [ACD/IUPAC Name]
2-(2-Acetyl-4-bromphenoxy)-N-[2-methoxy-5-(2-methyl-2-propanyl)phenyl]acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-(2-acetyl-4-bromophenoxy)-N-[5-(1,1-dimethylethyl)-2-methoxyphenyl]- [ACD/Index Name]
2-(2-ACETYL-4-BROMOPHENOXY)-N-(5-TERT-BUTYL-2-METHOXYPHENYL)ACETAMIDE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 565.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 295.9±30.1 °C
Index of Refraction: 1.580
Molar Refractivity: 109.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.23
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 2429.16
ACD/KOC (pH 5.5): 9223.33
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2429.46
ACD/KOC (pH 7.4): 9224.50
Polar Surface Area: 65 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 329.3±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-011  (Modified Grain method)
    Subcooled liquid VP: 3.11E-009 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):  0.1414
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.59409 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.881E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -12.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7273
   Biowin2 (Non-Linear Model)     :   0.5436
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6983  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2516  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3900
   Biowin6 (MITI Non-Linear Model):   0.0759
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0463
 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):  4.15E-007 Pa (3.11E-009 mm Hg)
  Log Koa (Koawin est  ): 16.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.23 
       Octanol/air (Koa) model:  1.94E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.9875 E-12 cm3/molecule-sec
      Half-Life =     0.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.669 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1613
      Log Koc:  3.208 

 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 = 2.176 (BCF = 150)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.838E+010  hours   (2.433E+009 days)
    Half-Life from Model Lake : 6.369E+011  hours   (2.654E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       1.36e-005       7.34         1000       
   Water     3.17            4.32e+003    1000       
   Soil      86.3            8.64e+003    1000       
   Sediment  10.5            3.89e+004    0          
     Persistence Time: 9.09e+003 hr

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