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ChemSpider 2D Image | 2-[(1,1-Dioxido-1,2-benzothiazol-3-yl)amino]ethyl 1-piperidinylacetate | C16H21N3O4S

2-[(1,1-Dioxido-1,2-benzothiazol-3-yl)amino]ethyl 1-piperidinylacetate

  • Molecular FormulaC16H21N3O4S
  • Average mass351.421 Da
  • Monoisotopic mass351.125275 Da
  • ChemSpider ID1398288

More details:






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

1-Piperidineacetic acid, 2-[(1,1-dioxido-1,2-benzisothiazol-3-yl)amino]ethyl ester [ACD/Index Name]
1-Pipéridinylacétate de 2-[(1,1-dioxydo-1,2-benzothiazol-3-yl)amino]éthyle [French] [ACD/IUPAC Name]
2-[(1,1-Dioxido-1,2-benzothiazol-3-yl)amino]ethyl 1-piperidinylacetate [ACD/IUPAC Name]
2-[(1,1-Dioxido-1,2-benzothiazol-3-yl)amino]ethyl-1-piperidinylacetat [German] [ACD/IUPAC Name]
2-((1,1-dioxidobenzo[d]isothiazol-3(2H)-ylidene)amino)ethyl 2-(piperidin-1-yl)acetate
2-[(1,1-dioxido-1,2-benzisothiazol-3-yl)amino]ethyl 1-piperidinylacetate
2-[(1,1-dioxido-1,2-benzothiazol-3-yl)amino]ethyl piperidin-1-ylacetate
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethyl 2-piperidin-1-ylacetate
421570-19-6 [RN]
AC1LWIJA
More...

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

AM-879/40737406 [DBID]
BAS 03143600 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 541.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 281.1±32.9 °C
Index of Refraction: 1.649
Molar Refractivity: 90.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.93
ACD/LogD (pH 5.5): -0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.92
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 3.79
ACD/KOC (pH 7.4): 80.00
Polar Surface Area: 96 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 58.1±7.0 dyne/cm
Molar Volume: 248.9±7.0 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) =  0.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-009  (Modified Grain method)
    Subcooled liquid VP: 9.54E-008 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):  2698
       log Kow used: 0.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  339.04 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.22E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.177E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.41  (KowWin est)
  Log Kaw used:  -10.530  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5492
   Biowin2 (Non-Linear Model)     :   0.4688
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3080  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2817  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2053
   Biowin6 (MITI Non-Linear Model):   0.0447
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9707
 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):  1.27E-005 Pa (9.54E-008 mm Hg)
  Log Koa (Koawin est  ): 10.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.236 
       Octanol/air (Koa) model:  0.0214 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.895 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  0.631 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.7405 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.752 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.922 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8718
      Log Koc:  3.940 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.609E-001  L/mol-sec
  Kb Half-Life at pH 8:      10.543  days   
  Kb Half-Life at pH 7:     105.434  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.41 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.52E+009  hours   (6.334E+007 days)
    Half-Life from Model Lake : 1.658E+010  hours   (6.91E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.000133        1.5          1000       
   Water     44.8            900          1000       
   Soil      55.1            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 995 hr




                    

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