ChemSpider 2D Image | 997 | C19H24N2S2

997

  • Molecular FormulaC19H24N2S2
  • Average mass344.537 Da
  • Monoisotopic mass344.138092 Da
  • ChemSpider ID24621

More details:






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

(-)-10-(3-(Dimethylamino)-2-methylpropyl)-2-(methylthio)phenothiazine
(-)-10-(3-Dimethylamino-2-methylpropyl)-2-(methylthio)phenothiazine
(±)-10-(3-Dimethylamino-2-methylpropyl)-2-(methylthio)phenothiazine
10H-Phenothiazine-10-propanamine, N,N,β-trimethyl-2-(methylthio)- [ACD/Index Name]
1759-09-7 [RN]
230-285-9 [EINECS]
2360
2-Methylthio-10-(2-methyl-3-dimethylaminopropyl)phenothiazine
3DEP0MVZ0Z
7009-43-0 [RN]
More...

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

69QK93RS6Q [DBID]
UNII:69QK93RS6Q [DBID]
NSC33234 [DBID]
RP 10584 [DBID]
SKF 6270 [DBID]
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      2685 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 7009430; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      2699.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 7009430; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW HMDS; Data type: Normal alkane RI; Authors: de Leenheer, A., Gas-liquid chromatography of phenothiazine derivatives and related compounds, J. Chromatogr., 77, 1973, 339-350.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 480.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 244.6±28.7 °C
Index of Refraction: 1.660
Molar Refractivity: 105.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.47
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 9.75
ACD/KOC (pH 5.5): 24.56
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 131.08
ACD/KOC (pH 7.4): 330.05
Polar Surface Area: 57 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 54.9±5.0 dyne/cm
Molar Volume: 286.0±5.0 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) =  5.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-008  (Modified Grain method)
    Subcooled liquid VP: 9.08E-007 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):  0.09093
       log Kow used: 5.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.63392 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.971E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.58  (KowWin est)
  Log Kaw used:  -9.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1730
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9282  (months      )
   Biowin4 (Primary Survey Model) :   2.7747  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3752
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4138
 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):  0.000121 Pa (9.08E-007 mm Hg)
  Log Koa (Koawin est  ): 14.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0248 
       Octanol/air (Koa) model:  118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.472 
       Mackay model           :  0.665 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 294.0608 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.189 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.569 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.741E+005
      Log Koc:  5.241 

 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 = 3.596 (BCF = 3942)
       log Kow used: 5.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.631E+007  hours   (2.346E+006 days)
    Half-Life from Model Lake : 6.143E+008  hours   (2.559E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              89.21  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.46  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       0.000129        0.873        1000       
   Water     3.74            1.44e+003    1000       
   Soil      59              2.88e+003    1000       
   Sediment  37.3            1.3e+004     0          
     Persistence Time: 4.43e+003 hr




                    

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