ChemSpider 2D Image | N-(2-Methoxyethyl)-2,7-dimethyl-N-(1-methyl-4-piperidinyl)-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide | C17H26N4O4S2

N-(2-Methoxyethyl)-2,7-dimethyl-N-(1-methyl-4-piperidinyl)-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide

  • Molecular FormulaC17H26N4O4S2
  • Average mass414.543 Da
  • Monoisotopic mass414.139557 Da
  • ChemSpider ID20352115

More details:

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

5H-Thiazolo[3,2-a]pyrimidine-6-sulfonamide, N-(2-methoxyethyl)-2,7-dimethyl-N-(1-methyl-4-piperidinyl)-5-oxo- [ACD/Index Name]
N-(2-Methoxyethyl)-2,7-dimethyl-N-(1-methyl-4-piperidinyl)-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-sulfonamid [German] [ACD/IUPAC Name]
N-(2-Methoxyethyl)-2,7-dimethyl-N-(1-methyl-4-piperidinyl)-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide [ACD/IUPAC Name]
N-(2-Méthoxyéthyl)-2,7-diméthyl-N-(1-méthyl-4-pipéridinyl)-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 537.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 278.8±32.9 °C
Index of Refraction: 1.653
Molar Refractivity: 107.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.33
ACD/LogD (pH 5.5): -2.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.18
Polar Surface Area: 116 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 54.0±7.0 dyne/cm
Molar Volume: 292.8±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.51E-012  (Modified Grain method)
    Subcooled liquid VP: 7.64E-010 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):  1.161
       log Kow used: 2.67 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.649E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -17.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2077
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9654  (months      )
   Biowin4 (Primary Survey Model) :   3.1573  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2798
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8443
 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):  1.02E-007 Pa (7.64E-010 mm Hg)
  Log Koa (Koawin est  ): 19.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.5 
       Octanol/air (Koa) model:  1.15E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 240.2058 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.534 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.237500 E-17 cm3/molecule-sec
      Half-Life =     0.354 Days (at 7E11 mol/cm3)
      Half-Life =      8.495 Hrs
   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    :  1785
      Log Koc:  3.252 

 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 = 1.356 (BCF = 22.68)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.885E+015  hours   (2.036E+014 days)
    Half-Life from Model Lake :  5.33E+016  hours   (2.221E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       2.5e-009        0.949        1000       
   Water     12.9            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.155           1.3e+004     0          
     Persistence Time: 2.5e+003 hr

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