ChemSpider 2D Image | 6-Chloro-N-[(3S)-1-(5-fluoro-1,2,3,4-tetrahydro-6-isoquinolinyl)-2-oxo-3-pyrrolidinyl]-2-naphthalenesulfonamide | C23H21ClFN3O3S

6-Chloro-N-[(3S)-1-(5-fluoro-1,2,3,4-tetrahydro-6-isoquinolinyl)-2-oxo-3-pyrrolidinyl]-2-naphthalenesulfonamide

  • Molecular FormulaC23H21ClFN3O3S
  • Average mass473.948 Da
  • Monoisotopic mass473.097626 Da
  • ChemSpider ID10124740
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

2-Naphthalenesulfonamide, 6-chloro-N-[(3S)-1-(5-fluoro-1,2,3,4-tetrahydro-6-isoquinolinyl)-2-oxo-3-pyrrolidinyl]- [ACD/Index Name]
6-Chlor-N-[(3S)-1-(5-fluor-1,2,3,4-tetrahydro-6-isochinolinyl)-2-oxo-3-pyrrolidinyl]-2-naphthalinsulfonamid [German] [ACD/IUPAC Name]
6-Chloro-N-[(3S)-1-(5-fluoro-1,2,3,4-tétrahydro-6-isoquinoléinyl)-2-oxo-3-pyrrolidinyl]-2-naphtalènesulfonamide [French] [ACD/IUPAC Name]
6-Chloro-N-[(3S)-1-(5-fluoro-1,2,3,4-tetrahydro-6-isoquinolinyl)-2-oxo-3-pyrrolidinyl]-2-naphthalenesulfonamide [ACD/IUPAC Name]
6-Chloro-N-[(3s)-1-(5-Fluoro-1,2,3,4-Tetrahydroisoquinolin-6-Yl)-2-Oxo-Pyrrolidin-3-Yl]naphthalene-2-Sulfonamide
MZA

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

Density: 1.5±0.1 g/cm3
Boiling Point: 756.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.2±3.0 kJ/mol
Flash Point: 411.1±35.7 °C
Index of Refraction: 1.711
Molar Refractivity: 122.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.90
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 6.32
ACD/KOC (pH 7.4): 47.78
Polar Surface Area: 87 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 71.7±5.0 dyne/cm
Molar Volume: 312.9±5.0 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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-015  (Modified Grain method)
    Subcooled liquid VP: 2.63E-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):  2.818
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.657E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -14.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.120
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0519
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4336  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1922  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4884
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1699
 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):  3.51E-010 Pa (2.63E-012 mm Hg)
  Log Koa (Koawin est  ): 17.120
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.56E+003 
       Octanol/air (Koa) model:  3.24E+004 
   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 = 114.8335 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.118 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    :  6.17E+005
      Log Koc:  5.790 

 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 = 1.618 (BCF = 41.54)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.709E+012  hours   (2.795E+011 days)
    Half-Life from Model Lake : 7.318E+013  hours   (3.049E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       0.000274        2.24         1000       
   Water     6.81            4.32e+003    1000       
   Soil      93              8.64e+003    1000       
   Sediment  0.197           3.89e+004    0          
     Persistence Time: 6.47e+003 hr




                    

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