ChemSpider 2D Image | Zolantidine | C22H27N3OS

Zolantidine

  • Molecular FormulaC22H27N3OS
  • Average mass381.534 Da
  • Monoisotopic mass381.187469 Da
  • ChemSpider ID82866

More details:

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

104076-38-2 [RN]
104076-39-3 [RN]
2-Benzothiazolamine, N-[3-[3-(1-piperidinylmethyl)phenoxy]propyl]- [ACD/Index Name]
M1108XAY01
n-[3-[3-(1-piperidinylmethyl)phenoxy]propyl]-2-benzothiazolamine
N-{3-[3-(1-Piperidinylmethyl)phenoxy]propyl}-1,3-benzothiazol-2-amin [German] [ACD/IUPAC Name]
N-{3-[3-(1-Piperidinylmethyl)phenoxy]propyl}-1,3-benzothiazol-2-amine [ACD/IUPAC Name]
N-{3-[3-(1-Pipéridinylméthyl)phénoxy]propyl}-1,3-benzothiazol-2-amine [French] [ACD/IUPAC Name]
N-{3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}-1,3-benzothiazol-2-amine
SK&F 95282
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Lopac-S-5317 [DBID]
NCGC00015957-01 [DBID]
NCGC00024980-01 [DBID]
Skf 95282 [DBID]
SKF-95282 [DBID]
Tocris-1070 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 537.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 279.0±32.9 °C
Index of Refraction: 1.656
Molar Refractivity: 115.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 4.15
ACD/KOC (pH 5.5): 13.98
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 98.92
ACD/KOC (pH 7.4): 333.31
Polar Surface Area: 66 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 58.5±3.0 dyne/cm
Molar Volume: 313.5±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) =  5.89
    Log Kow (Exper. database match) =  5.41
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-010  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  0.9723
       log Kow used: 5.41 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1439 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.680E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.41  (exp database)
  Log Kaw used:  -13.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2588
   Biowin2 (Non-Linear Model)     :   0.0135
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9081  (months      )
   Biowin4 (Primary Survey Model) :   2.9780  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2133
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6314
 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):  1.72E-006 Pa (1.29E-008 mm Hg)
  Log Koa (Koawin est  ): 18.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74 
       Octanol/air (Koa) model:  1.24E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 328.5837 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.437 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.891E+006
      Log Koc:  6.590 

 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 = 3.466 (BCF = 2922)
       log Kow used: 5.41 (expkow database)

 Volatilization from Water:
    Henry LC:  1.25E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.149E+011  hours   (3.812E+010 days)
    Half-Life from Model Lake : 9.981E+012  hours   (4.159E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              87.04  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.30  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       4.15e-007       0.781        1000       
   Water     4.43            1.44e+003    1000       
   Soil      63.7            2.88e+003    1000       
   Sediment  31.8            1.3e+004     0          
     Persistence Time: 4.13e+003 hr

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