ChemSpider 2D Image | 2-Oxo-2-phenylethyl 3-[(4-butoxybenzoyl)amino]benzoate | C26H25NO5

2-Oxo-2-phenylethyl 3-[(4-butoxybenzoyl)amino]benzoate

  • Molecular FormulaC26H25NO5
  • Average mass431.480 Da
  • Monoisotopic mass431.173279 Da
  • ChemSpider ID1548688

More details:






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

2-Oxo-2-phenylethyl 3-[(4-butoxybenzoyl)amino]benzoate [ACD/IUPAC Name]
2-Oxo-2-phenylethyl-3-[(4-butoxybenzoyl)amino]benzoat [German] [ACD/IUPAC Name]
3-[(4-Butoxybenzoyl)amino]benzoate de 2-oxo-2-phényléthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[(4-butoxybenzoyl)amino]-, 2-oxo-2-phenylethyl ester [ACD/Index Name]
2-OXO-2-PHENYLETHYL 3-(4-BUTOXYBENZAMIDO)BENZOATE
2-oxo-2-phenylethyl 3-{[(4-butoxyphenyl)carbonyl]amino}benzoate
3-(4-Butoxy-benzoylamino)-benzoic acid 2-oxo-2-phenyl-ethyl ester

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

A1142/0053386 [DBID]
BAS 00203002 [DBID]
CBDivE_006285 [DBID]
ZINC02472192 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 562.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.6±3.0 kJ/mol
Flash Point: 294.2±28.7 °C
Index of Refraction: 1.607
Molar Refractivity: 122.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.14
ACD/LogD (pH 5.5): 5.09
ACD/BCF (pH 5.5): 4339.22
ACD/KOC (pH 5.5): 13971.81
ACD/LogD (pH 7.4): 5.09
ACD/BCF (pH 7.4): 4339.22
ACD/KOC (pH 7.4): 13971.80
Polar Surface Area: 82 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 355.6±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-013  (Modified Grain method)
    Subcooled liquid VP: 5.54E-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):  0.05515
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.05346 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.472E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -13.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.706
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3017
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5714  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9884  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5167
   Biowin6 (MITI Non-Linear Model):   0.2417
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0896
 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):  7.39E-009 Pa (5.54E-011 mm Hg)
  Log Koa (Koawin est  ): 18.706
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  406 
       Octanol/air (Koa) model:  1.25E+006 
   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 =  37.6521 E-12 cm3/molecule-sec
      Half-Life =     0.284 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.409 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    :  5268
      Log Koc:  3.722 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.808E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.436  days   
  Kb Half-Life at pH 7:      44.359  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.561 (BCF = 363.7)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.181E+012  hours   (4.92E+010 days)
    Half-Life from Model Lake : 1.288E+013  hours   (5.367E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       0.000158        6.82         1000       
   Water     6.38            900          1000       
   Soil      64.4            1.8e+003     1000       
   Sediment  29.2            8.1e+003     0          
     Persistence Time: 2.55e+003 hr




                    

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