ChemSpider 2D Image | Hydromethylthionine | C16H19N3S

Hydromethylthionine

  • Molecular FormulaC16H19N3S
  • Average mass285.407 Da
  • Monoisotopic mass285.129974 Da
  • ChemSpider ID144378

More details:






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

10H-Phenothiazine-3,7-diamine, N3,N3,N7,N7-tetramethyl- [ACD/Index Name]
613-11-6 [RN]
hidrometiltionina [Spanish] [INN]
Hydromethylthionine [INN] [USAN]
hydrométhylthionine [French] [INN]
hydromethylthioninum [Latin] [INN]
leucoform
leucomethylene blue
N,N,N',N'-Tetramethyl-10H-phenothiazin-3,7-diamin [German] [ACD/IUPAC Name]
N,N,N',N'-Tetramethyl-10H-phenothiazine-3,7-diamine [ACD/IUPAC Name]
More...

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

IHU4GYZ2R3 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 491.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 251.2±28.7 °C
Index of Refraction: 1.676
Molar Refractivity: 89.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 265.60
ACD/KOC (pH 5.5): 1155.98
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1441.42
ACD/KOC (pH 7.4): 6273.56
Polar Surface Area: 44 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 237.6±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-007  (Modified Grain method)
    Subcooled liquid VP: 5.88E-006 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):  0.3119
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.491 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.02E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.324E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -9.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0326
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9239  (months      )
   Biowin4 (Primary Survey Model) :   2.7516  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4134
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4823
 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):  0.000784 Pa (5.88E-006 mm Hg)
  Log Koa (Koawin est  ): 13.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00383 
       Octanol/air (Koa) model:  12.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.121 
       Mackay model           :  0.234 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.0592 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.178 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.649E+004
      Log Koc:  4.423 

 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 = 2.519 (BCF = 330.1)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  7.02E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.409E+008  hours   (5.871E+006 days)
    Half-Life from Model Lake : 1.537E+009  hours   (6.405E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       3.79e-005       1.25         1000       
   Water     8.25            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  3.83            1.3e+004     0          
     Persistence Time: 2.97e+003 hr




                    

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