ChemSpider 2D Image | N-[(2R,3S)-3-Amino-2-hydroxy-4-phenylbutyl]-2-naphthalenesulfonamide | C20H22N2O3S

N-[(2R,3S)-3-Amino-2-hydroxy-4-phenylbutyl]-2-naphthalenesulfonamide

  • Molecular FormulaC20H22N2O3S
  • Average mass370.465 Da
  • Monoisotopic mass370.135101 Da
  • ChemSpider ID7822438

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-Naphthalenesulfonamide, N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]- [ACD/Index Name]
N-[(2R,3S)-3-Amino-2-hydroxy-4-phénylbutyl]-2-naphtalènesulfonamide [French] [ACD/IUPAC Name]
N-[(2R,3S)-3-Amino-2-hydroxy-4-phenylbutyl]-2-naphthalenesulfonamide [ACD/IUPAC Name]
N-[(2R,3S)-3-Amino-2-hydroxy-4-phenylbutyl]-2-naphthalinsulfonamid [German] [ACD/IUPAC Name]
N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]NAPHTHALENE-2-SULFONAMIDE
(2R,3S)-3-amino-2-hydroxy-S-(naphthalen-2-yl)-4-phenylbutane-1-sulfonamido
C3M
INHIBITOR OF THROMBIN
Sulfonamide Compound 3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 616.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.2±3.0 kJ/mol
Flash Point: 326.8±34.3 °C
Index of Refraction: 1.656
Molar Refractivity: 105.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): -0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 1.12
ACD/KOC (pH 7.4): 10.60
Polar Surface Area: 101 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 58.9±3.0 dyne/cm
Molar Volume: 286.3±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-014  (Modified Grain method)
    Subcooled liquid VP: 6.07E-012 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):  1157
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  240.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.43E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.386E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -14.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0665
   Biowin2 (Non-Linear Model)     :   0.9131
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5121  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4223  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2046
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2083
 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):  8.09E-010 Pa (6.07E-012 mm Hg)
  Log Koa (Koawin est  ): 16.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71E+003 
       Octanol/air (Koa) model:  7.24E+003 
   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 =  80.0042 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.604 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    :  3.783E+004
      Log Koc:  4.578 

 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 = 0.104 (BCF = 1.27)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.753E+013  hours   (7.302E+011 days)
    Half-Life from Model Lake : 1.912E+014  hours   (7.966E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       0.000147        3.21         1000       
   Water     25.1            900          1000       
   Soil      74.8            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.36e+003 hr

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