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Search term: MF = 'C_{22}H_{27}BrN_{2}O_{5}'
ChemSpider 2D Image | 4-({3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-ethoxybenzyl}amino)benzoicacid | C22H27BrN2O5

4-({3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-ethoxybenzyl}amino)benzoicacid

  • Molecular FormulaC22H27BrN2O5
  • Average mass479.364 Da
  • Monoisotopic mass478.110321 Da
  • ChemSpider ID878100

More details:

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

4-({3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-ethoxybenzyl}amino)benzoicacid
4-[(3-Brom-5-ethoxy-4-{2-[(2-methyl-2-propanyl)amino]-2-oxoethoxy}benzyl)amino]benzoesäure [German] [ACD/IUPAC Name]
4-[(3-Bromo-5-ethoxy-4-{2-[(2-methyl-2-propanyl)amino]-2-oxoethoxy}benzyl)amino]benzoic acid [ACD/IUPAC Name]
Acide 4-[(3-bromo-5-éthoxy-4-{2-[(2-méthyl-2-propanyl)amino]-2-oxoéthoxy}benzyl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[3-bromo-4-[2-[(1,1-dimethylethyl)amino]-2-oxoethoxy]-5-ethoxyphenyl]methyl]amino]- [ACD/Index Name]
4-({3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-ethoxybenzyl}amino)benzoic acid
4-[({3-BROMO-4-[(TERT-BUTYLCARBAMOYL)METHOXY]-5-ETHOXYPHENYL}METHYL)AMINO]BENZOIC ACID
4-{[(4-{[N-(tert-butyl)carbamoyl]methoxy}-3-bromo-5-ethoxyphenyl)methyl]amino}benzoic acid

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

Density: 1.4±0.1 g/cm3
Boiling Point: 660.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.1±3.0 kJ/mol
Flash Point: 353.3±31.5 °C
Index of Refraction: 1.597
Molar Refractivity: 119.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 207.44
ACD/KOC (pH 5.5): 911.46
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 4.05
ACD/KOC (pH 7.4): 17.82
Polar Surface Area: 97 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 351.3±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.14E-014  (Modified Grain method)
    Subcooled liquid VP: 2.4E-011 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):  0.2235
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.5068 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.94E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.451E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -17.547  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6421
   Biowin2 (Non-Linear Model)     :   0.6233
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5742  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1082  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3509
   Biowin6 (MITI Non-Linear Model):   0.0419
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5685
 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):  3.2E-009 Pa (2.4E-011 mm Hg)
  Log Koa (Koawin est  ): 21.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  937 
       Octanol/air (Koa) model:  1.57E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.5459 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.819 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1733
      Log Koc:  3.239 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  6.94E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.847E+016  hours   (7.696E+014 days)
    Half-Life from Model Lake : 2.015E+017  hours   (8.396E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       7.85e-009       3.64         1000       
   Water     3.81            4.32e+003    1000       
   Soil      93              8.64e+003    1000       
   Sediment  3.2             3.89e+004    0          
     Persistence Time: 8.34e+003 hr

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