ChemSpider 2D Image | N-sec-Butyl-N-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-N~2~-{[(2-methyl-2-propanyl)oxy]carbonyl}leucinamide | C28H47N3O4

N-sec-Butyl-N-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-N2-{[(2-methyl-2-propanyl)oxy]carbonyl}leucinamide

  • Molecular FormulaC28H47N3O4
  • Average mass489.690 Da
  • Monoisotopic mass489.356659 Da
  • ChemSpider ID16537795

More details:






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

Carbamic acid, N-[1-[[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl](1-methylpropyl)amino]carbonyl]-3-methylbutyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
N-sec-Butyl-N-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-N2-{[(2-methyl-2-propanyl)oxy]carbonyl}leucinamid [German] [ACD/IUPAC Name]
N-sec-Butyl-N-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-N2-{[(2-methyl-2-propanyl)oxy]carbonyl}leucinamide [ACD/IUPAC Name]
N-sec-Butyl-N-[2-(butylamino)-1-(3-méthylphényl)-2-oxoéthyl]-N2-{[(2-méthyl-2-propanyl)oxy]carbonyl}leucinamide [French] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 614.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.8±3.0 kJ/mol
Flash Point: 325.2±34.3 °C
Index of Refraction: 1.515
Molar Refractivity: 141.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 8.20
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 2047.70
ACD/KOC (pH 5.5): 4851.27
ACD/LogD (pH 7.4): 4.86
ACD/BCF (pH 7.4): 1822.30
ACD/KOC (pH 7.4): 4317.26
Polar Surface Area: 95 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 34.2±7.0 dyne/cm
Molar Volume: 470.4±7.0 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) =  7.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.4E-017  (Modified Grain method)
    Subcooled liquid VP: 3.26E-014 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):  0.0008653
       log Kow used: 7.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22045 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.000E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.01  (KowWin est)
  Log Kaw used:  -13.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7037
   Biowin2 (Non-Linear Model)     :   0.3644
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0741  (months      )
   Biowin4 (Primary Survey Model) :   3.3937  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3876
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1083
 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):  4.35E-012 Pa (3.26E-014 mm Hg)
  Log Koa (Koawin est  ): 20.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.9E+005 
       Octanol/air (Koa) model:  1.79E+008 
   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 =  83.2813 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.541 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    :  8468
      Log Koc:  3.928 

 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 = 4.801 (BCF = 6.322e+004)
       log Kow used: 7.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.766E+012  hours   (1.569E+011 days)
    Half-Life from Model Lake : 4.109E+013  hours   (1.712E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.85  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.07  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       0.0154          3.08         1000       
   Water     1.43            1.44e+003    1000       
   Soil      36.8            2.88e+003    1000       
   Sediment  61.8            1.3e+004     0          
     Persistence Time: 5.23e+003 hr




                    

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