ChemSpider 2D Image | imidazo(4,5,1-kl)phenothiazine | C13H8N2S

imidazo(4,5,1-kl)phenothiazine

  • Molecular FormulaC13H8N2S
  • Average mass224.281 Da
  • Monoisotopic mass224.040817 Da
  • ChemSpider ID167727

More details:






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

imidazo(4,5,1-kl)phenothiazine
Imidazo[4,5,1-kl]phenothiazin [German] [ACD/IUPAC Name]
Imidazo[4,5,1-kl]phenothiazine [ACD/Index Name] [ACD/IUPAC Name]
Imidazo[4,5,1-kl]phénothiazine [French] [ACD/IUPAC Name]
202-25-5 [RN]
23240-34-8 [RN]
imidazo(4,5,1-kl)phenoxazine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 430.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.6±3.0 kJ/mol
Flash Point: 214.1±26.8 °C
Index of Refraction: 1.794
Molar Refractivity: 67.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 266.87
ACD/KOC (pH 5.5): 1894.50
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 268.70
ACD/KOC (pH 7.4): 1907.51
Polar Surface Area: 43 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 60.7±7.0 dyne/cm
Molar Volume: 157.8±7.0 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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.81E-008  (Modified Grain method)
    Subcooled liquid VP: 2.6E-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):  2.441
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5754 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.065E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -8.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6408
   Biowin2 (Non-Linear Model)     :   0.4561
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7035  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5242  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1106
   Biowin6 (MITI Non-Linear Model):   0.0480
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 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):  0.000347 Pa (2.6E-006 mm Hg)
  Log Koa (Koawin est  ): 12.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00865 
       Octanol/air (Koa) model:  0.578 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.238 
       Mackay model           :  0.409 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.9805 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.614 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.324 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7523
      Log Koc:  3.876 

 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 = 2.020 (BCF = 104.6)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.491E+007  hours   (1.038E+006 days)
    Half-Life from Model Lake : 2.717E+008  hours   (1.132E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       0.000362        1.23         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.903           8.1e+003     0          
     Persistence Time: 1.83e+003 hr




                    

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