ChemSpider 2D Image | N-Hydroxy-2-{4-[(4-nitrophenyl)sulfonyl]-1-piperazinyl}-1,3-thiazole-5-carboxamide | C14H15N5O6S2

N-Hydroxy-2-{4-[(4-nitrophenyl)sulfonyl]-1-piperazinyl}-1,3-thiazole-5-carboxamide

  • Molecular FormulaC14H15N5O6S2
  • Average mass413.429 Da
  • Monoisotopic mass413.046387 Da
  • ChemSpider ID9467851

More details:

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

5-Thiazolecarboxamide, N-hydroxy-2-[4-[(4-nitrophenyl)sulfonyl]-1-piperazinyl]- [ACD/Index Name]
N-Hydroxy-2-{4-[(4-nitrophenyl)sulfonyl]-1-piperazinyl}-1,3-thiazol-5-carboxamid [German] [ACD/IUPAC Name]
N-Hydroxy-2-{4-[(4-nitrophenyl)sulfonyl]-1-piperazinyl}-1,3-thiazole-5-carboxamide [ACD/IUPAC Name]
N-Hydroxy-2-{4-[(4-nitrophényl)sulfonyl]-1-pipérazinyl}-1,3-thiazole-5-carboxamide [French] [ACD/IUPAC Name]
N-hydroxy-2-{4-[(4-nitrophenyl)sulfonyl]piperazin-1-yl}-1,3-thiazole-5-carboxamide
N-hydroxy-2-(4-(4-nitrophenylsulfonyl)piperazin-1-yl)thiazole-5-carboxamide

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.677
Molar Refractivity: 96.4±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -0.28
ACD/LogD (pH 5.5): 0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 29.86
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 28.92
Polar Surface Area: 185 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 80.6±3.0 dyne/cm
Molar Volume: 255.9±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) =  0.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-018  (Modified Grain method)
    Subcooled liquid VP: 1.62E-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):  158.1
       log Kow used: 0.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30830 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.710E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.95  (KowWin est)
  Log Kaw used:  -21.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.833
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0404
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8612  (months      )
   Biowin4 (Primary Survey Model) :   2.8549  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6702
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4100
 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):  2.16E-013 Pa (1.62E-015 mm Hg)
  Log Koa (Koawin est  ): 22.833
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E+007 
       Octanol/air (Koa) model:  1.67E+010 
   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 =  49.2550 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.606 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    :  2732
      Log Koc:  3.436 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.72E+020  hours   (1.55E+019 days)
    Half-Life from Model Lake : 4.058E+021  hours   (1.691E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       3.95e-008       5.21         1000       
   Water     43.8            1.44e+003    1000       
   Soil      56.1            2.88e+003    1000       
   Sediment  0.0928          1.3e+004     0          
     Persistence Time: 1.28e+003 hr

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