ChemSpider 2D Image | 1-(Ammonioacetyl)-L-prolyl-N-2-naphthyl-L-leucinamide | C23H31N4O3

1-(Ammonioacetyl)-L-prolyl-N-2-naphthyl-L-leucinamide

  • Molecular FormulaC23H31N4O3
  • Average mass411.517 Da
  • Monoisotopic mass411.239075 Da
  • ChemSpider ID5730906

  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-(2-Ammonioacétyl)-L-prolyl-N-2-naphtyl-L-leucinamide [French] [ACD/IUPAC Name]
1-(Ammonioacetyl)-L-prolyl-N-2-naphthyl-L-leucinamid [German] [ACD/IUPAC Name]
1-(Ammonioacetyl)-L-prolyl-N-2-naphthyl-L-leucinamide [ACD/IUPAC Name]
L-Leucinamide, 1-(2-ammonioacetyl)-L-prolyl-N-2-naphthalenyl- [ACD/Index Name]

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

ZINC04899482 [DBID]

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

Density:
Boiling Point: 734.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.2±3.0 kJ/mol
Flash Point: 398.0±32.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): -0.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 1.82
ACD/KOC (pH 7.4): 31.79
Polar Surface Area: 106 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.1E-016  (Modified Grain method)
    Subcooled liquid VP: 7.19E-013 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):  389.5
       log Kow used: 0.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16205 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.60E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.846E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.97  (KowWin est)
  Log Kaw used:  -16.726  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3364
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1538  (months      )
   Biowin4 (Primary Survey Model) :   3.9150  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0315
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1177
 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):  9.59E-011 Pa (7.19E-013 mm Hg)
  Log Koa (Koawin est  ): 17.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.13E+004 
       Octanol/air (Koa) model:  1.22E+005 
   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 = 211.5836 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.607 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    :  1.421E+006
      Log Koc:  6.153 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.97 (estimated)

 Volatilization from Water:
    Henry LC:  4.6E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.579E+015  hours   (1.075E+014 days)
    Half-Life from Model Lake : 2.813E+016  hours   (1.172E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.33e-005       1.21         1000       
   Water     43.6            1.44e+003    1000       
   Soil      56.3            2.88e+003    1000       
   Sediment  0.0927          1.3e+004     0          
     Persistence Time: 1.28e+003 hr

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