ChemSpider 2D Image | Tritiozine | C14H19NO4S

Tritiozine

  • Molecular FormulaC14H19NO4S
  • Average mass297.370 Da
  • Monoisotopic mass297.103485 Da
  • ChemSpider ID59209

More details:

Featured data source
The Merck Index Online

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

252-645-4 [EINECS]
35619-65-9 [RN]
4-[Thioxo(3,4,5-trimethoxyphenyl)methyl]morpholine
4-Morpholinyl(3,4,5-trimethoxyphenyl)methanethione [ACD/IUPAC Name]
4-Morpholinyl(3,4,5-triméthoxyphényl)méthanethione [French] [ACD/IUPAC Name]
4-Morpholinyl(3,4,5-trimethoxyphenyl)methanthion [German] [ACD/IUPAC Name]
93VJ1QVD6V
Methanethione, 4-morpholinyl(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
Sulmetozine
trithiozine
More...

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

FEMA 4671 [DBID]
BRN 1222876 [DBID]
EU-0015333 [DBID]
ISF 2001 [DBID]
ZINC00000814 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      2396 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 240 C; CAS no: 35619659; Active phase: SE-30; Carrier gas: N2; Substrate: 1% se-30 on Anachrom ABS(80-100mesh); Data type: Kovats RI; Authors: Musumarra, G.; Scarlata, G.; Romano, G.; Cappello, G.; Clementi, S.; Giulietti, G., Qualitative organic analysis. Part 2. Identification of drugs by principal components analysis of standardized TLC data in four eluent systems and of retention indices on SE 30, J. Anal. Toxicol., 11, 1987, 154-163.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 420.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 208.3±31.5 °C
Index of Refraction: 1.570
Molar Refractivity: 80.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.00
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 8.65
ACD/KOC (pH 5.5): 163.12
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.65
ACD/KOC (pH 7.4): 163.13
Polar Surface Area: 72 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 245.4±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E-007  (Modified Grain method)
    Subcooled liquid VP: 1.33E-005 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):  7118
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3080.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.831E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -9.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8645
   Biowin2 (Non-Linear Model)     :   0.9918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3048  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8458  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6378
   Biowin6 (MITI Non-Linear Model):   0.4831
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3646
 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):  0.00177 Pa (1.33E-005 mm Hg)
  Log Koa (Koawin est  ): 11.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00169 
       Octanol/air (Koa) model:  0.0676 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0576 
       Mackay model           :  0.119 
       Octanol/air (Koa) model:  0.844 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 343.3078 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.432 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0884 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  76.79
      Log Koc:  1.885 

 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 = 0.436 (BCF = 2.73)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.767E+008  hours   (1.57E+007 days)
    Half-Life from Model Lake :  4.11E+009  hours   (1.712E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       3.32e-005       0.748        1000       
   Water     33.3            900          1000       
   Soil      66.6            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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