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Search term: MF = 'C_{18}H_{17}N_{3}O_{4}S_{2}'
ChemSpider 2D Image | 2-[1-(4-Nitro-benzenesulfonyl)-piperidin-4-yl]-benzothiazole | C18H17N3O4S2

2-[1-(4-Nitro-benzenesulfonyl)-piperidin-4-yl]-benzothiazole

  • Molecular FormulaC18H17N3O4S2
  • Average mass403.475 Da
  • Monoisotopic mass403.066040 Da
  • ChemSpider ID1184455

More details:

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

2-[1-(4-Nitro-benzenesulfonyl)-piperidin-4-yl]-benzothiazole
2-{1-[(4-Nitrophenyl)sulfonyl]-4-piperidinyl}-1,3-benzothiazol [German] [ACD/IUPAC Name]
2-{1-[(4-Nitrophenyl)sulfonyl]-4-piperidinyl}-1,3-benzothiazole [ACD/IUPAC Name]
2-{1-[(4-Nitrophényl)sulfonyl]-4-pipéridinyl}-1,3-benzothiazole [French] [ACD/IUPAC Name]
606082-00-2 [RN]
Benzothiazole, 2-[1-[(4-nitrophenyl)sulfonyl]-4-piperidinyl]- [ACD/Index Name]
Piperidine, 4-(2-benzothiazolyl)-1-[(4-nitrophenyl)sulfonyl]- (9CI)
2-[1-(4-Nitrobenzenesulfonyl)piperidin-4-yl]-benzothiazole
2-[1-(4-Nitrophenylsulfonyl)piperidin-4-yl]-benzothiazole
4-(2-Benzothiazolyl)-1-[(4-nitrophenyl)sulfonyl]-piperidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 06580559 [DBID]
ZINC01327420 [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: 604.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 319.5±34.3 °C
Index of Refraction: 1.679
Molar Refractivity: 104.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 583.50
ACD/KOC (pH 5.5): 3322.98
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 583.54
ACD/KOC (pH 7.4): 3323.21
Polar Surface Area: 133 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 67.1±3.0 dyne/cm
Molar Volume: 277.6±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-012  (Modified Grain method)
    Subcooled liquid VP: 5.2E-010 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):  0.4242
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27616 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.64E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.753E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -11.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3051
   Biowin2 (Non-Linear Model)     :   0.0095
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0631  (months      )
   Biowin4 (Primary Survey Model) :   3.0887  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5409
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7028
 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):  6.93E-008 Pa (5.2E-010 mm Hg)
  Log Koa (Koawin est  ): 15.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  43.3 
       Octanol/air (Koa) model:  1.42E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.7885 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.931 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    :  5.342E+005
      Log Koc:  5.728 

 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 = 2.408 (BCF = 255.8)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.64E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.535E+010  hours   (1.056E+009 days)
    Half-Life from Model Lake : 2.765E+011  hours   (1.152E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       0.000598        5.86         1000       
   Water     8.46            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.8             1.3e+004     0          
     Persistence Time: 2.93e+003 hr

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