ChemSpider 2D Image | n-methylphenothiazine | C13H11NS

n-methylphenothiazine

  • Molecular FormulaC13H11NS
  • Average mass213.298 Da
  • Monoisotopic mass213.061218 Da
  • ChemSpider ID64175

More details:

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

10H-Phenothiazine, 10-methyl- [ACD/Index Name]
10-Methyl-10H-phenothiazin [German] [ACD/IUPAC Name]
10-Methyl-10H-phenothiazine [ACD/IUPAC Name]
10-Méthyl-10H-phénothiazine [French] [ACD/IUPAC Name]
10-methylphenothiazine
1207-72-3 [RN]
214-896-8 [EINECS]
MFCD00041836 [MDL number]
n-methylphenothiazine
Phenothiazine, 10-methyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

425346_ALDRICH [DBID]
AIDS020151 [DBID]
AIDS-020151 [DBID]
EU-0034218 [DBID]
NSC 120 [DBID]
NSC120 [DBID]
ZINC00187683 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 341.6±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.5±3.0 kJ/mol
Flash Point: 160.4±19.6 °C
Index of Refraction: 1.665
Molar Refractivity: 65.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1364.88
ACD/KOC (pH 5.5): 6105.16
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1364.89
ACD/KOC (pH 7.4): 6105.23
Polar Surface Area: 29 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 176.6±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000362 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):  0.5351
       log Kow used: 4.37 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.544 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6659 mg/L
    Wat Sol (Exper. database match) =  0.54
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.69E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.512E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -4.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.003
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4407
   Biowin2 (Non-Linear Model)     :   0.0960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4730  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2520  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0589
   Biowin6 (MITI Non-Linear Model):   0.0296
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0818
 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):  0.0483 Pa (0.000362 mm Hg)
  Log Koa (Koawin est  ): 9.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.22E-005 
       Octanol/air (Koa) model:  0.000247 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00224 
       Mackay model           :  0.00495 
       Octanol/air (Koa) model:  0.0194 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 181.2803 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.708 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00359 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4323
      Log Koc:  3.636 

 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 = 2.667 (BCF = 464)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  5.69E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1504  hours   (62.68 days)
    Half-Life from Model Lake : 1.653E+004  hours   (688.9 days)

 Removal In Wastewater Treatment:
    Total removal:              49.07  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.58  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0574          1.42         1000       
   Water     15.8            900          1000       
   Soil      75.3            1.8e+003     1000       
   Sediment  8.81            8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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