ChemSpider 2D Image | tiaramide | C15H18ClN3O3S

tiaramide

  • Molecular FormulaC15H18ClN3O3S
  • Average mass355.840 Da
  • Monoisotopic mass355.075745 Da
  • ChemSpider ID5270

More details:

Featured data source
The Merck Index Online

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

1-Piperazineethanol, 4-[(5-chloro-2-oxo-3(2H)-benzothiazolyl)acetyl]-
2(3H)-Benzothiazolone, 5-chloro-3-[2-[4-(2-hydroxyethyl)-1-piperazinyl]-2-oxoethyl]- [ACD/Index Name]
251-083-7 [EINECS]
32527-55-2 [RN]
4-[(5-Chloro-2-oxo-3(2H)-benzothiazolyl)acetyl]-1-piperazineethanol
5-Chlor-3-{2-[4-(2-hydroxyethyl)-1-piperazinyl]-2-oxoethyl}-1,3-benzothiazol-2(3H)-on [German] [ACD/IUPAC Name]
5-Chloro-3-(2-(4-(2-hydroxyethyl)-1-piperazinyl)-2-oxoethyl)-1,3-benzothiazol-2(3H)-one
5-Chloro-3-[4-(2-hydroxyethyl)-1-piperazinyl]carbonylmethyl-2-benzothiazolinone
5-Chloro-3-{2-[4-(2-hydroxyethyl)-1-piperazinyl]-2-oxoethyl}-1,3-benzothiazol-2(3H)-one [ACD/IUPAC Name]
5-Chloro-3-{2-[4-(2-hydroxyéthyl)-1-pipérazinyl]-2-oxoéthyl}-1,3-benzothiazol-2(3H)-one [French] [ACD/IUPAC Name]
More...

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

3070 [DBID]
AIDS001655 [DBID]
AIDS-001655 [DBID]
AIDS156208 [DBID]
AIDS-156208 [DBID]
BRN 1030245 [DBID]
NSC289337 [DBID]
NSC289337 (HYDROCHLORIDE) [DBID]
NTA-194 [DBID]
USV 2592 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 605.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.7±3.0 kJ/mol
Flash Point: 320.2±34.3 °C
Index of Refraction: 1.641
Molar Refractivity: 89.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 2.41
ACD/KOC (pH 5.5): 52.45
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 5.15
ACD/KOC (pH 7.4): 112.09
Polar Surface Area: 89 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 62.8±3.0 dyne/cm
Molar Volume: 248.4±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) =  -0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-013  (Modified Grain method)
    Subcooled liquid VP: 1.81E-011 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):  331.7
       log Kow used: -0.09 (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:
       Aliphatic Amines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.694E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.09  (KowWin est)
  Log Kaw used:  -13.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7099
   Biowin2 (Non-Linear Model)     :   0.2139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0439  (months      )
   Biowin4 (Primary Survey Model) :   3.4742  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0598
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3112
 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):  2.41E-009 Pa (1.81E-011 mm Hg)
  Log Koa (Koawin est  ): 13.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+003 
       Octanol/air (Koa) model:  3.59 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.9181 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.589 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.290830 E-17 cm3/molecule-sec
      Half-Life =     3.940 Days (at 7E11 mol/cm3)
      Half-Life =     94.571 Hrs
   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    :  118.3
      Log Koc:  2.073 

 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: -0.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.121E+011  hours   (3.384E+010 days)
    Half-Life from Model Lake : 8.859E+012  hours   (3.691E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00114         1.16         1000       
   Water     49              1.44e+003    1000       
   Soil      50.9            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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