ChemSpider 2D Image | 2-[(2-Bromo-4-methylphenyl)amino]-2-oxoethyl 4-(3-methylbutoxy)benzoate | C21H24BrNO4

2-[(2-Bromo-4-methylphenyl)amino]-2-oxoethyl 4-(3-methylbutoxy)benzoate

  • Molecular FormulaC21H24BrNO4
  • Average mass434.324 Da
  • Monoisotopic mass433.088867 Da
  • ChemSpider ID1823881

More details:

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

2-[(2-Brom-4-methylphenyl)amino]-2-oxoethyl-4-(3-methylbutoxy)benzoat [German] [ACD/IUPAC Name]
2-[(2-Bromo-4-methylphenyl)amino]-2-oxoethyl 4-(3-methylbutoxy)benzoate [ACD/IUPAC Name]
4-(3-Méthylbutoxy)benzoate de 2-[(2-bromo-4-méthylphényl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(3-methylbutoxy)-, 2-[(2-bromo-4-methylphenyl)amino]-2-oxoethyl ester [ACD/Index Name]
[(2-BROMO-4-METHYLPHENYL)CARBAMOYL]METHYL 4-(3-METHYLBUTOXY)BENZOATE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 588.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.8±3.0 kJ/mol
Flash Point: 309.6±30.1 °C
Index of Refraction: 1.583
Molar Refractivity: 109.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 5.25
ACD/BCF (pH 5.5): 5789.71
ACD/KOC (pH 5.5): 17175.17
ACD/LogD (pH 7.4): 5.25
ACD/BCF (pH 7.4): 5789.42
ACD/KOC (pH 7.4): 17174.32
Polar Surface Area: 65 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 327.7±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-011  (Modified Grain method)
    Subcooled liquid VP: 3.92E-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):  0.04219
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12517 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.495E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  -10.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0013
   Biowin2 (Non-Linear Model)     :   0.9915
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0564  (months      )
   Biowin4 (Primary Survey Model) :   3.5106  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4498
   Biowin6 (MITI Non-Linear Model):   0.1854
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6687
 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):  5.23E-007 Pa (3.92E-009 mm Hg)
  Log Koa (Koawin est  ): 15.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.74 
       Octanol/air (Koa) model:  995 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.3203 E-12 cm3/molecule-sec
      Half-Life =     0.406 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.877 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    :  8199
      Log Koc:  3.914 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.771E-002  L/mol-sec
  Kb Half-Life at pH 8:     289.522  days   
  Kb Half-Life at pH 7:       7.927  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.490 (BCF = 3088)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.35E+008  hours   (3.063E+007 days)
    Half-Life from Model Lake : 8.019E+009  hours   (3.341E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              87.48  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.74  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       0.00182         9.75         1000       
   Water     4.32            1.44e+003    1000       
   Soil      62.7            2.88e+003    1000       
   Sediment  33              1.3e+004     0          
     Persistence Time: 4.16e+003 hr

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