ChemSpider 2D Image | 10-n-hexylphenothiazine | C18H21NS

10-n-hexylphenothiazine

  • Molecular FormulaC18H21NS
  • Average mass283.431 Da
  • Monoisotopic mass283.139465 Da
  • ChemSpider ID13915854

More details:

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

10-Hexyl-10H-phenothiazin [German] [ACD/IUPAC Name]
10-Hexyl-10H-phenothiazine [ACD/IUPAC Name]
10-Hexyl-10H-phénothiazine [French] [ACD/IUPAC Name]
10H-Phenothiazine, 10-hexyl- [ACD/Index Name]
10-n-hexylphenothiazine
73025-93-1 [RN]
10-HEXYLPHENOTHIAZINE
MFCD30531810

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 408.7±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.1±3.0 kJ/mol
    Flash Point: 201.0±20.4 °C
    Index of Refraction: 1.598
    Molar Refractivity: 88.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 7.15
    ACD/LogD (pH 5.5): 6.93
    ACD/BCF (pH 5.5): 108594.56
    ACD/KOC (pH 5.5): 140025.72
    ACD/LogD (pH 7.4): 6.93
    ACD/BCF (pH 7.4): 108596.59
    ACD/KOC (pH 7.4): 140028.33
    Polar Surface Area: 29 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 42.3±3.0 dyne/cm
    Molar Volume: 260.2±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) =  6.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.6E-007  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  0.001755
       log Kow used: 6.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018291 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.827E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.83  (KowWin est)
  Log Kaw used:  -4.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5158
   Biowin2 (Non-Linear Model)     :   0.1986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6164  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4199  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0973
   Biowin6 (MITI Non-Linear Model):   0.0333
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2696
 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):  0.00193 Pa (1.45E-005 mm Hg)
  Log Koa (Koawin est  ): 10.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00155 
       Octanol/air (Koa) model:  0.0173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0531 
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  0.58 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.2548 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.654 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0818 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.666E+004
      Log Koc:  4.985 

 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 = 4.557 (BCF = 3.608e+004)
       log Kow used: 6.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      421.2  hours   (17.55 days)
    Half-Life from Model Lake :       4736  hours   (197.3 days)

 Removal In Wastewater Treatment:
    Total removal:              93.75  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.98  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       0.0207          1.31         1000       
   Water     2.27            900          1000       
   Soil      29.3            1.8e+003     1000       
   Sediment  68.4            8.1e+003     0          
     Persistence Time: 2.97e+003 hr

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