ChemSpider 2D Image | Tozadenant | C19H26N4O4S

Tozadenant

  • Molecular FormulaC19H26N4O4S
  • Average mass406.499 Da
  • Monoisotopic mass406.167480 Da
  • ChemSpider ID9793117

More details:






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

1-Piperidinecarboxamide, 4-hydroxy-N-[4-methoxy-7-(4-morpholinyl)-2-benzothiazolyl]-4-methyl- [ACD/Index Name]
4-Hydroxy-N-[4-methoxy-7-(4-morpholinyl)-1,3-benzothiazol-2-yl]-4-methyl-1-piperidincarboxamid [German] [ACD/IUPAC Name]
4-Hydroxy-N-[4-methoxy-7-(4-morpholinyl)-1,3-benzothiazol-2-yl]-4-methyl-1-piperidinecarboxamide [ACD/IUPAC Name]
4-Hydroxy-N-[4-méthoxy-7-(4-morpholinyl)-1,3-benzothiazol-2-yl]-4-méthyl-1-pipéridinecarboxamide [French] [ACD/IUPAC Name]
870070-55-6 [RN]
9514
D9K857J81I
Tozadenant [INN] [USAN]
Tozadenant [Spanish] [INN]
Tozadénant [French] [INN]
More...

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

A2a (3) [DBID]
RO4494351 [DBID]
RO4494351-000 [DBID]
RO4494351-002 [DBID]
SYN115 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.662
Molar Refractivity: 109.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.43
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 115 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 67.5±3.0 dyne/cm
Molar Volume: 295.6±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-015  (Modified Grain method)
    Subcooled liquid VP: 4.65E-013 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):  22.24
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2778 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.800E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -21.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0506
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7671  (months      )
   Biowin4 (Primary Survey Model) :   2.8872  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1426
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9623
 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):  6.2E-011 Pa (4.65E-013 mm Hg)
  Log Koa (Koawin est  ): 23.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.84E+004 
       Octanol/air (Koa) model:  7.98E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 295.4568 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.065 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  865.9
      Log Koc:  2.937 

 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 = 1.192 (BCF = 15.57)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.44E+019  hours   (2.267E+018 days)
    Half-Life from Model Lake : 5.934E+020  hours   (2.473E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       4.12e-010       0.869        1000       
   Water     15.2            1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  0.121           1.3e+004     0          
     Persistence Time: 2.33e+003 hr




                    

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