ChemSpider 2D Image | N-(4-Methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-(1-piperidinylsulfonyl)benzamide | C20H20N4O6S2

N-(4-Methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-(1-piperidinylsulfonyl)benzamide

  • Molecular FormulaC20H20N4O6S2
  • Average mass476.526 Da
  • Monoisotopic mass476.082428 Da
  • ChemSpider ID3616439

More details:

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

Benzamide, N-(4-methoxy-6-nitro-2-benzothiazolyl)-4-(1-piperidinylsulfonyl)- [ACD/Index Name]
N-(4-Methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-(1-piperidinylsulfonyl)benzamid [German] [ACD/IUPAC Name]
N-(4-Methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-(1-piperidinylsulfonyl)benzamide [ACD/IUPAC Name]
N-(4-Méthoxy-6-nitro-1,3-benzothiazol-2-yl)-4-(1-pipéridinylsulfonyl)benzamide [French] [ACD/IUPAC Name]
361160-07-8 [RN]
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-(piperidine-1-sulfonyl)benzamide
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
N-(4-methoxy-6-nitrobenzo[d]thiazol-2-yl)-4-(piperidin-1-ylsulfonyl)benzamide

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

EU-0070132 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.680
    Molar Refractivity: 119.6±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 3.66
    ACD/BCF (pH 5.5): 353.97
    ACD/KOC (pH 5.5): 2316.75
    ACD/LogD (pH 7.4): 3.40
    ACD/BCF (pH 7.4): 196.60
    ACD/KOC (pH 7.4): 1286.76
    Polar Surface Area: 171 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 73.8±3.0 dyne/cm
    Molar Volume: 316.3±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  702.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-016  (Modified Grain method)
    Subcooled liquid VP: 1.46E-013 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):  0.178
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45699 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.72E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.558E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -18.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5577
   Biowin2 (Non-Linear Model)     :   0.2097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8642  (months      )
   Biowin4 (Primary Survey Model) :   3.3344  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4229
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0201
 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):  1.95E-011 Pa (1.46E-013 mm Hg)
  Log Koa (Koawin est  ): 22.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E+005 
       Octanol/air (Koa) model:  6.78E+009 
   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 =  30.9405 E-12 cm3/molecule-sec
      Half-Life =     0.346 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.148 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    :  1.349E+005
      Log Koc:  5.130 

 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 = 2.334 (BCF = 215.6)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  7.72E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.656E+017  hours   (6.898E+015 days)
    Half-Life from Model Lake : 1.806E+018  hours   (7.525E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       5.23e-007       8.3          1000       
   Water     8.57            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.22            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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