ChemSpider 2D Image | J-2156 | C24H28N4O4S

J-2156

  • Molecular FormulaC24H28N4O4S
  • Average mass468.569 Da
  • Monoisotopic mass468.183136 Da
  • ChemSpider ID9617604

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

848647-56-3 [RN]
Benzenepropanamide, α-[[(2S)-4-amino-2-[[(4-methyl-1-naphthalenyl)sulfonyl]amino]-1-oxobutyl]amino]-, (αS)- [ACD/Index Name]
H35JAI9M2X
J-2156
Nα-[(2S)-4-Amino-2-{[(4-methyl-1-naphthyl)sulfonyl]amino}butanoyl]-L-phenylalaninamid [German] [ACD/IUPAC Name]
Nα-[(2S)-4-Amino-2-{[(4-methyl-1-naphthyl)sulfonyl]amino}butanoyl]-L-phenylalaninamide [ACD/IUPAC Name]
Nα-[(2S)-4-Amino-2-{[(4-méthyl-1-naphtyl)sulfonyl]amino}butanoyl]-L-phénylalaninamide [French] [ACD/IUPAC Name]
(2S)-4-amino-N-[(1S)-1-carbamoyl-2-phenylethyl]-2-(4-methylnaphthalene-1-sulfonamido)butanamide
(2S)-4-amino-N-[(1S)-2-amino-1-(benzyl)-2-keto-ethyl]-2-[(4-methyl-1-naphthyl)sulfonylamino]butyramide
(2S)-4-amino-N-[(1S)-2-amino-2-oxo-1-(phenylmethyl)ethyl]-2-[(4-methyl-1-naphthyl)sulfonylamino]butanamide
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.637
Molar Refractivity: 129.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.22
ACD/LogD (pH 5.5): -0.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.91
Polar Surface Area: 153 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 59.4±3.0 dyne/cm
Molar Volume: 361.3±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  751.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  329.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-018  (Modified Grain method)
    Subcooled liquid VP: 7E-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):  88.3
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1130.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.20E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.725E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -17.596  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3360
   Biowin2 (Non-Linear Model)     :   0.9970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9520  (months      )
   Biowin4 (Primary Survey Model) :   3.4937  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3217
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7272
 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):  9.33E-013 Pa (7E-015 mm Hg)
  Log Koa (Koawin est  ): 18.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21E+006 
       Octanol/air (Koa) model:  1.93E+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 =  84.5306 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.518 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    :  1.228E+006
      Log Koc:  6.089 

 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 = 0.300 (BCF = 1.997)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  6.2E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.044E+016  hours   (8.517E+014 days)
    Half-Life from Model Lake :  2.23E+017  hours   (9.292E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.000214        3.04         1000       
   Water     38.7            1.44e+003    1000       
   Soil      61.3            2.88e+003    1000       
   Sediment  0.0903          1.3e+004     0          
     Persistence Time: 1.39e+003 hr

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