ChemSpider 2D Image | N-(6-Methoxy-1,3-benzothiazol-2-yl)-5-oxo-1-phenyl-3-pyrrolidinecarboxamide | C19H17N3O3S

N-(6-Methoxy-1,3-benzothiazol-2-yl)-5-oxo-1-phenyl-3-pyrrolidinecarboxamide

  • Molecular FormulaC19H17N3O3S
  • Average mass367.422 Da
  • Monoisotopic mass367.099060 Da
  • ChemSpider ID2266263

More details:

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

3-Pyrrolidinecarboxamide, N-(6-methoxy-2-benzothiazolyl)-5-oxo-1-phenyl- [ACD/Index Name]
N-(6-Methoxy-1,3-benzothiazol-2-yl)-5-oxo-1-phenyl-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
N-(6-Methoxy-1,3-benzothiazol-2-yl)-5-oxo-1-phenyl-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
N-(6-Méthoxy-1,3-benzothiazol-2-yl)-5-oxo-1-phényl-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
5-Oxo-1-phenyl-pyrrolidine-3-carboxylic acid (6-methoxy-benzothiazol-2-yl)-amide
839693-42-4 [RN]
MFCD06635995
N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
N-(6-methoxybenzothiazol-2-yl)(5-oxo-1-phenylpyrrolidin-3-yl)carboxamide

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

BAS 13778618 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.708
    Molar Refractivity: 101.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.77
    ACD/LogD (pH 5.5): 2.61
    ACD/BCF (pH 5.5): 56.66
    ACD/KOC (pH 5.5): 625.97
    ACD/LogD (pH 7.4): 2.61
    ACD/BCF (pH 7.4): 56.28
    ACD/KOC (pH 7.4): 621.80
    Polar Surface Area: 100 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 71.3±3.0 dyne/cm
    Molar Volume: 259.9±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-013  (Modified Grain method)
    Subcooled liquid VP: 5.06E-011 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):  35.17
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.015 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.760E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -14.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2529
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2427  (months      )
   Biowin4 (Primary Survey Model) :   3.8105  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1856
   Biowin6 (MITI Non-Linear Model):   0.0250
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9471
 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):  6.75E-009 Pa (5.06E-011 mm Hg)
  Log Koa (Koawin est  ): 17.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  445 
       Octanol/air (Koa) model:  4.81E+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 =  68.4807 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.874 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    :  1.497E+004
      Log Koc:  4.175 

 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 = 1.230 (BCF = 16.97)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.778E+013  hours   (1.157E+012 days)
    Half-Life from Model Lake :  3.03E+014  hours   (1.263E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       7.35e-006       3.75         1000       
   Water     14.6            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  0.127           1.3e+004     0          
     Persistence Time: 2.38e+003 hr

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