ChemSpider 2D Image | Ethyl N-[(4'-decyl-4-biphenylyl)carbonyl]alaninate | C28H39NO3

Ethyl N-[(4'-decyl-4-biphenylyl)carbonyl]alaninate

  • Molecular FormulaC28H39NO3
  • Average mass437.614 Da
  • Monoisotopic mass437.292999 Da
  • ChemSpider ID10009187

More details:

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

Alanine, N-[(4'-decyl[1,1'-biphenyl]-4-yl)carbonyl]-, ethyl ester [ACD/Index Name]
Ethyl N-[(4'-decyl-4-biphenylyl)carbonyl]alaninate [ACD/IUPAC Name]
Ethyl-N-[(4'-decyl-4-biphenylyl)carbonyl]alaninat [German] [ACD/IUPAC Name]
N-[(4'-Décyl-4-biphénylyl)carbonyl]alaninate d'éthyle [French] [ACD/IUPAC Name]
ethyl 2-{[(4'-decyl[1,1'-biphenyl]-4-yl)carbonyl]amino}propanoate

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

AA-516/33242055 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 580.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 304.7±30.1 °C
Index of Refraction: 1.523
Molar Refractivity: 131.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 8.59
ACD/LogD (pH 5.5): 8.50
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1006234.88
ACD/LogD (pH 7.4): 8.50
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1006233.81
Polar Surface Area: 55 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 429.8±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) =  8.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.73E-013  (Modified Grain method)
    Subcooled liquid VP: 1.73E-010 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):  0.0001233
       log Kow used: 8.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00012528 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.42E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.676E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.38  (KowWin est)
  Log Kaw used:  -7.743  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0866
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5416  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8513  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2859
   Biowin6 (MITI Non-Linear Model):   0.1076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9336
 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):  2.31E-008 Pa (1.73E-010 mm Hg)
  Log Koa (Koawin est  ): 16.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  130 
       Octanol/air (Koa) model:  3.26E+003 
   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 =  29.3657 E-12 cm3/molecule-sec
      Half-Life =     0.364 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.371 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    :  1.803E+006
      Log Koc:  6.256 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.371E-002  L/mol-sec
  Kb Half-Life at pH 8:     183.520  days   
  Kb Half-Life at pH 7:       5.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.413 (BCF = 25.9)
       log Kow used: 8.38 (estimated)

 Volatilization from Water:
    Henry LC:  4.42E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.771E+006  hours   (1.155E+005 days)
    Half-Life from Model Lake : 3.023E+007  hours   (1.26E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.083           8.74         1000       
   Water     1.81            900          1000       
   Soil      31.8            1.8e+003     1000       
   Sediment  66.3            8.1e+003     0          
     Persistence Time: 3.35e+003 hr

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