ChemSpider 2D Image | 1-{5-[(4-Nitrophenyl)sulfonyl]-1,3-thiazol-2-yl}-2-pyrrolidinone | C13H11N3O5S2

1-{5-[(4-Nitrophenyl)sulfonyl]-1,3-thiazol-2-yl}-2-pyrrolidinone

  • Molecular FormulaC13H11N3O5S2
  • Average mass353.374 Da
  • Monoisotopic mass353.014008 Da
  • ChemSpider ID1838914

More details:

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

1-{5-[(4-Nitrophenyl)sulfonyl]-1,3-thiazol-2-yl}-2-pyrrolidinon [German] [ACD/IUPAC Name]
1-{5-[(4-Nitrophenyl)sulfonyl]-1,3-thiazol-2-yl}-2-pyrrolidinone [ACD/IUPAC Name]
1-{5-[(4-Nitrophényl)sulfonyl]-1,3-thiazol-2-yl}-2-pyrrolidinone [French] [ACD/IUPAC Name]
2-Pyrrolidinone, 1-[5-[(4-nitrophenyl)sulfonyl]-2-thiazolyl]- [ACD/Index Name]

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

ZINC03346685 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 600.7±61.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 317.1±33.2 °C
Index of Refraction: 1.663
Molar Refractivity: 82.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.08
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 5.72
ACD/KOC (pH 5.5): 121.29
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 5.72
ACD/KOC (pH 7.4): 121.29
Polar Surface Area: 150 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 74.0±3.0 dyne/cm
Molar Volume: 223.4±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-011  (Modified Grain method)
    Subcooled liquid VP: 1.95E-009 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):  31.37
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76.403 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.61E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.630E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -15.406  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4844
   Biowin2 (Non-Linear Model)     :   0.1387
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1945  (months      )
   Biowin4 (Primary Survey Model) :   3.4350  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2998
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7830
 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):  2.6E-007 Pa (1.95E-009 mm Hg)
  Log Koa (Koawin est  ): 17.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.5 
       Octanol/air (Koa) model:  1.01E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6421 E-12 cm3/molecule-sec
      Half-Life =     1.610 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.324 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1192
      Log Koc:  3.076 

 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 = 1.000 (BCF = 9.993)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  9.61E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.145E+014  hours   (4.772E+012 days)
    Half-Life from Model Lake : 1.249E+015  hours   (5.206E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       4.42e-008       38.6         1000       
   Water     19              1.44e+003    1000       
   Soil      80.9            2.88e+003    1000       
   Sediment  0.0995          1.3e+004     0          
     Persistence Time: 2.1e+003 hr

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