ChemSpider 2D Image | 4-[(5-Chloro-2-oxo-1,3-benzothiazol-3(2H)-yl)acetyl]-1-piperazinesulfonic acid | C13H14ClN3O5S2

4-[(5-Chloro-2-oxo-1,3-benzothiazol-3(2H)-yl)acetyl]-1-piperazinesulfonic acid

  • Molecular FormulaC13H14ClN3O5S2
  • Average mass391.850 Da
  • Monoisotopic mass391.006348 Da
  • ChemSpider ID19984579

More details:

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

1-Piperazinesulfonic acid, 4-[2-(5-chloro-2-oxo-3(2H)-benzothiazolyl)acetyl]- [ACD/Index Name]
4-[(5-Chlor-2-oxo-1,3-benzothiazol-3(2H)-yl)acetyl]-1-piperazinsulfonsäure [German] [ACD/IUPAC Name]
4-[(5-Chloro-2-oxo-1,3-benzothiazol-3(2H)-yl)acetyl]-1-piperazinesulfonic acid [ACD/IUPAC Name]
Acide 4-[2-(5-chloro-2-oxo-1,3-benzothiazol-3(2H)-yl)acétyl]-1-pipérazinesulfonique [French] [ACD/IUPAC Name]
4-(5-chloro-2-oxo-3(2h)-benzo[d]thiazolyl)acetyl-1-piperazinesulfonic acid
4-(5-chloro-2-oxo-3(2H)-benzothiazolyl)acetyl-1-piperazinesulfonic acid
4-[2-(5-Chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazine-1-sulfonic acid
87925-15-3 [RN]

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.746
Molar Refractivity: 90.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.44
ACD/LogD (pH 5.5): -3.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 132 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 97.8±5.0 dyne/cm
Molar Volume: 222.2±5.0 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) =  -1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-016  (Modified Grain method)
    Subcooled liquid VP: 9.35E-014 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):  72.47
       log Kow used: -1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.679E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.91  (KowWin est)
  Log Kaw used:  -12.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6683
   Biowin2 (Non-Linear Model)     :   0.2952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0257  (months      )
   Biowin4 (Primary Survey Model) :   3.5161  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2113
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8744
 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):  1.25E-011 Pa (9.35E-014 mm Hg)
  Log Koa (Koawin est  ): 10.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.41E+005 
       Octanol/air (Koa) model:  0.00333 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.21 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.5128 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.399 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    :  31.29
      Log Koc:  1.495 

 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: -1.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.221E+010  hours   (2.175E+009 days)
    Half-Life from Model Lake : 5.695E+011  hours   (2.373E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.218           4.8          1000       
   Water     54.2            1.44e+003    1000       
   Soil      45.5            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 800 hr

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