ChemSpider 2D Image | 1-[N-(2-Naphthylsulfonyl)glycyl-4-aminophenylalanyl]piperidine | C26H30N4O4S

1-[N-(2-Naphthylsulfonyl)glycyl-4-aminophenylalanyl]piperidine

  • Molecular FormulaC26H30N4O4S
  • Average mass494.606 Da
  • Monoisotopic mass494.198761 Da
  • ChemSpider ID159812

More details:

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

1-[N-(2-Naphthylsulfonyl)glycyl-4-aminophenylalanyl]piperidin [German] [ACD/IUPAC Name]
1-[N-(2-Naphthylsulfonyl)glycyl-4-aminophenylalanyl]piperidine [ACD/IUPAC Name]
1-[N-(2-Naphtylsulfonyl)glycyl-4-aminophénylalanyl]pipéridine [French] [ACD/IUPAC Name]
Acetamide, N-[1-[(4-aminophenyl)methyl]-2-oxo-2-(1-piperidinyl)ethyl]-2-[(2-naphthalenylsulfonyl)amino]- [ACD/Index Name]
108460-12-4 [RN]
Acetamide, N-(1-((4-aminophenyl)methyl)-2-oxo-2-(1-piperidinyl)ethyl)-2-((2-naphthalenylsulfonyl)amino)-
N-[3-(4-AMINOPHENYL)-1-OXO-1-(PIPERIDIN-1-YL)PROPAN-2-YL]-2-(NAPHTHALENE-2-SULFONAMIDO)ACETAMIDE
Nsgapp
N-α-(2-Naphthylsulfonylglycyl)-1-(4-aminophenylalanine)piperidide

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.648
Molar Refractivity: 137.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 54.46
ACD/KOC (pH 5.5): 592.51
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 56.24
ACD/KOC (pH 7.4): 611.81
Polar Surface Area: 130 Å2
Polarizability: 54.4±0.5 10-24cm3
Surface Tension: 60.9±3.0 dyne/cm
Molar Volume: 376.7±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  756.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  332.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-018  (Modified Grain method)
    Subcooled liquid VP: 5.01E-015 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):  6.453
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  131.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.45E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.664E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -16.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7533
   Biowin2 (Non-Linear Model)     :   0.5095
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7879  (months      )
   Biowin4 (Primary Survey Model) :   3.3681  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5317
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4889
 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):  6.68E-013 Pa (5.01E-015 mm Hg)
  Log Koa (Koawin est  ): 19.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.49E+006 
       Octanol/air (Koa) model:  3.03E+006 
   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 = 187.4198 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.685 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    :  5.857E+005
      Log Koc:  5.768 

 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 = 1.175 (BCF = 14.97)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  5.45E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.389E+015  hours   (9.955E+013 days)
    Half-Life from Model Lake : 2.606E+016  hours   (1.086E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       0.00154         1.37         1000       
   Water     15.6            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  0.12            1.3e+004     0          
     Persistence Time: 2.26e+003 hr

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