ChemSpider 2D Image | 2-(4-Biphenylyl)-2-oxoethyl N-[4-(2-methyl-2-propanyl)benzoyl]glycinate | C27H27NO4

2-(4-Biphenylyl)-2-oxoethyl N-[4-(2-methyl-2-propanyl)benzoyl]glycinate

  • Molecular FormulaC27H27NO4
  • Average mass429.508 Da
  • Monoisotopic mass429.194000 Da
  • ChemSpider ID1555849

More details:

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

2-(4-Biphenylyl)-2-oxoethyl N-[4-(2-methyl-2-propanyl)benzoyl]glycinate [ACD/IUPAC Name]
2-(4-Biphenylyl)-2-oxoethyl-N-[4-(2-methyl-2-propanyl)benzoyl]glycinat [German] [ACD/IUPAC Name]
Glycine, N-[4-(1,1-dimethylethyl)benzoyl]-, 2-[1,1'-biphenyl]-4-yl-2-oxoethyl ester [ACD/Index Name]
N-[4-(2-Méthyl-2-propanyl)benzoyl]glycinate de 2-(4-biphénylyl)-2-oxoéthyle [French] [ACD/IUPAC Name]
(4-tert-Butyl-benzoylamino)-acetic acid 2-biphenyl-4-yl-2-oxo-ethyl ester
2-(4-biphenylyl)-2-oxoethyl N-(4-tert-butylbenzoyl)glycinate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 622.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.2±3.0 kJ/mol
Flash Point: 330.2±30.1 °C
Index of Refraction: 1.574
Molar Refractivity: 123.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.11
ACD/LogD (pH 5.5): 5.29
ACD/BCF (pH 5.5): 6157.94
ACD/KOC (pH 5.5): 17950.22
ACD/LogD (pH 7.4): 5.29
ACD/BCF (pH 7.4): 6157.93
ACD/KOC (pH 7.4): 17950.18
Polar Surface Area: 72 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 374.2±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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-013  (Modified Grain method)
    Subcooled liquid VP: 4.9E-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):  0.06467
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13128 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.075E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -11.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8784
   Biowin2 (Non-Linear Model)     :   0.9645
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1234  (months      )
   Biowin4 (Primary Survey Model) :   3.4917  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2969
   Biowin6 (MITI Non-Linear Model):   0.0557
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4952
 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):  6.53E-009 Pa (4.9E-011 mm Hg)
  Log Koa (Koawin est  ): 17.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  459 
       Octanol/air (Koa) model:  2.53E+004 
   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 =  18.7010 E-12 cm3/molecule-sec
      Half-Life =     0.572 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.863 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    :  6.981E+004
      Log Koc:  4.844 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.462E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.317  days   
  Kb Half-Life at pH 7:      23.173  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.510 (BCF = 323.3)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.809E+010  hours   (1.17E+009 days)
    Half-Life from Model Lake : 3.064E+011  hours   (1.277E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       0.0048          13.7         1000       
   Water     5.12            1.44e+003    1000       
   Soil      67.7            2.88e+003    1000       
   Sediment  27.2            1.3e+004     0          
     Persistence Time: 3.82e+003 hr

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