ChemSpider 2D Image | N-{3-[3-(1-Piperidinylmethyl)phenoxy]propyl}thieno[3,4-d][1,2]thiazol-3-amine 1,1-dioxide | C20H25N3O3S2

N-{3-[3-(1-Piperidinylmethyl)phenoxy]propyl}thieno[3,4-d][1,2]thiazol-3-amine 1,1-dioxide

  • Molecular FormulaC20H25N3O3S2
  • Average mass419.561 Da
  • Monoisotopic mass419.133728 Da
  • ChemSpider ID129505

More details:






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

1,1-Dioxyde de N-{3-[3-(1-pipéridinylméthyl)phénoxy]propyl}thiéno[3,4-d][1,2]thiazol-3-amine [French] [ACD/IUPAC Name]
N-{3-[3-(1-Piperidinylmethyl)phenoxy]propyl}thieno[3,4-d][1,2]thiazol-3-amin-1,1-dioxid [German] [ACD/IUPAC Name]
N-{3-[3-(1-Piperidinylmethyl)phenoxy]propyl}thieno[3,4-d][1,2]thiazol-3-amine 1,1-dioxide [ACD/IUPAC Name]
N-{3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}thieno[3,4-d][1,2]thiazol-3-amine 1,1-dioxide
Thieno[3,4-d]isothiazol-3-amine, N-[3-[3-(1-piperidinylmethyl)phenoxy]propyl]-, 1,1-dioxide [ACD/Index Name]
(1,1-Dioxo-1H-1λ*6*-thieno[3,4-d]isothiazol-3-yl)-[3-(3-piperidin-1-ylmethyl-phenoxy)-propyl]-amine
3-(3-(3-(1-Piperidinylmethyl)phenoxy)propylamino)thieno(3,4-d)isothiazole-1,1-dioxide
3-Ppptia
94662-52-9 [RN]
N-(3-(3-(1-Piperidinylmethyl)phenoxy)propyl)thieno(3,4-d)isothiazol-3-amine 1,1-dioxide
More...

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

Wy 45662 [DBID]
Wy-45662 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 604.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 319.3±34.3 °C
Index of Refraction: 1.676
Molar Refractivity: 113.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): -0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 2.11
ACD/KOC (pH 7.4): 21.33
Polar Surface Area: 108 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 57.4±7.0 dyne/cm
Molar Volume: 301.9±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.67E-012  (Modified Grain method)
    Subcooled liquid VP: 1.13E-009 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):  6.704
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46397 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.24E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.669E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -11.669  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4745
   Biowin2 (Non-Linear Model)     :   0.0510
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9591  (months      )
   Biowin4 (Primary Survey Model) :   3.0315  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1852
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1628
 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):  1.51E-007 Pa (1.13E-009 mm Hg)
  Log Koa (Koawin est  ): 14.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.9 
       Octanol/air (Koa) model:  107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 242.9292 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.528 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.003E+005
      Log Koc:  5.699 

 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 = 1.588 (BCF = 38.77)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  5.24E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.289E+010  hours   (9.536E+008 days)
    Half-Life from Model Lake : 2.497E+011  hours   (1.04E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       0.00033         1.06         1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.255           1.3e+004     0          
     Persistence Time: 2.65e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement