ChemSpider 2D Image | N~2~-{[(2-Methyl-2-propanyl)oxy]carbonyl}-N,N-dipentyl-L-norleucinamide | C21H42N2O3

N2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-N,N-dipentyl-L-norleucinamide

  • Molecular FormulaC21H42N2O3
  • Average mass370.570 Da
  • Monoisotopic mass370.319550 Da
  • ChemSpider ID8582302

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Carbamic acid, N-[(1S)-1-[(dipentylamino)carbonyl]pentyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
N2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-N,N-dipentyl-L-norleucinamid [German] [ACD/IUPAC Name]
N2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-N,N-dipentyl-L-norleucinamide [ACD/IUPAC Name]
N2-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-N,N-dipentyl-L-norleucinamide [French] [ACD/IUPAC Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 477.2±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 242.4±24.0 °C
Index of Refraction: 1.465
Molar Refractivity: 108.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 6.49
ACD/LogD (pH 5.5): 5.80
ACD/BCF (pH 5.5): 15102.66
ACD/KOC (pH 5.5): 34115.66
ACD/LogD (pH 7.4): 5.80
ACD/BCF (pH 7.4): 15101.71
ACD/KOC (pH 7.4): 34113.52
Polar Surface Area: 59 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 392.3±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) =  5.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.91E-008  (Modified Grain method)
    Subcooled liquid VP: 1.45E-006 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):  0.04974
       log Kow used: 5.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45072 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.794E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.82  (KowWin est)
  Log Kaw used:  -5.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0022
   Biowin2 (Non-Linear Model)     :   0.9948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9622  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3659  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2558
   Biowin6 (MITI Non-Linear Model):   0.1509
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3766
 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):  0.000193 Pa (1.45E-006 mm Hg)
  Log Koa (Koawin est  ): 11.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0155 
       Octanol/air (Koa) model:  0.0281 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.359 
       Mackay model           :  0.554 
       Octanol/air (Koa) model:  0.692 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.5385 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.270 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.457 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.432E+004
      Log Koc:  4.926 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.781 (BCF = 604.6)
       log Kow used: 5.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7995  hours   (333.1 days)
    Half-Life from Model Lake : 8.738E+004  hours   (3641 days)

 Removal In Wastewater Treatment:
    Total removal:              91.21  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.45  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       0.196           4.54         1000       
   Water     8.77            360          1000       
   Soil      42.3            720          1000       
   Sediment  48.8            3.24e+003    0          
     Persistence Time: 912 hr

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