ChemSpider 2D Image | Dimethyl-[6-(2-piperidin-1-yl-ethoxy)-benzothiazol-2-yl]-amine | C16H23N3OS

Dimethyl-[6-(2-piperidin-1-yl-ethoxy)-benzothiazol-2-yl]-amine

  • Molecular FormulaC16H23N3OS
  • Average mass305.438 Da
  • Monoisotopic mass305.156189 Da
  • ChemSpider ID492859

More details:






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

2-Benzothiazolamine, N,N-dimethyl-6-[2-(1-piperidinyl)ethoxy]- [ACD/Index Name]
Dimethyl-[6-(2-piperidin-1-yl-ethoxy)-benzothiazol-2-yl]-amine
N,N-Dimethyl-6-[2-(1-piperidinyl)ethoxy]-1,3-benzothiazol-2-amin [German] [ACD/IUPAC Name]
N,N-Dimethyl-6-[2-(1-piperidinyl)ethoxy]-1,3-benzothiazol-2-amine [ACD/IUPAC Name]
N,N-Diméthyl-6-[2-(1-pipéridinyl)éthoxy]-1,3-benzothiazol-2-amine [French] [ACD/IUPAC Name]
N,N-dimethyl-6-[2-(piperidin-1-yl)ethoxy]-1,3-benzothiazol-2-amine
312727-41-6 [RN]
AC1LBZG1
AEJVCCNCKQDWCR-UHFFFAOYSA-N
AGN-PC-0JT0AJ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/33780016 [DBID]
BAS 00318994 [DBID]
CBDivE_004847 [DBID]
MLS000104208 [DBID]
SMR000051257 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 440.1±51.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 220.0±30.4 °C
Index of Refraction: 1.621
Molar Refractivity: 90.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.70
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 8.66
ACD/KOC (pH 7.4): 73.87
Polar Surface Area: 57 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 258.3±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.34E-008  (Modified Grain method)
    Subcooled liquid VP: 2.96E-006 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):  28.06
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  768.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.195E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -11.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3235
   Biowin2 (Non-Linear Model)     :   0.0286
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9565  (months      )
   Biowin4 (Primary Survey Model) :   2.9082  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0520
   Biowin6 (MITI Non-Linear Model):   0.0147
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1291
 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):  0.000395 Pa (2.96E-006 mm Hg)
  Log Koa (Koawin est  ): 15.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0076 
       Octanol/air (Koa) model:  437 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.215 
       Mackay model           :  0.378 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 331.5463 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.228 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.297 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.218E+004
      Log Koc:  4.794 

 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 = 2.561 (BCF = 364.3)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.281E+009  hours   (1.784E+008 days)
    Half-Life from Model Lake : 4.671E+010  hours   (1.946E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       1.48e-006       0.774        1000       
   Water     8.16            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  4.37            1.3e+004     0          
     Persistence Time: 2.99e+003 hr




                    

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