ChemSpider 2D Image | Phenothiazin-10-yl-pyridin-4-yl-methanone | C18H12N2OS

Phenothiazin-10-yl-pyridin-4-yl-methanone

  • Molecular FormulaC18H12N2OS
  • Average mass304.366 Da
  • Monoisotopic mass304.067047 Da
  • ChemSpider ID656167

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

10H-Phenothiazin-10-yl(4-pyridinyl)methanon [German] [ACD/IUPAC Name]
10H-Phenothiazin-10-yl(4-pyridinyl)methanone [ACD/IUPAC Name]
10H-Phénothiazin-10-yl(4-pyridinyl)méthanone [French] [ACD/IUPAC Name]
10H-phenothiazin-10-yl(pyridin-4-yl)methanone
Methanone, 10H-phenothiazin-10-yl-4-pyridinyl- [ACD/Index Name]
Phenothiazin-10-yl-pyridin-4-yl-methanone
10-(PYRIDINE-4-CARBONYL)-10H-PHENOTHIAZINE
10-(PYRIDINE-4-CARBONYL)PHENOTHIAZINE
10-isonicotinoyl-10H-phenothiazine
33264-59-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03181597 [DBID]
ChemDiv3_004749 [DBID]
ZINC00199061 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 491.2±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.8±3.0 kJ/mol
    Flash Point: 250.8±26.5 °C
    Index of Refraction: 1.710
    Molar Refractivity: 88.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.35
    ACD/LogD (pH 5.5): 3.79
    ACD/BCF (pH 5.5): 443.20
    ACD/KOC (pH 5.5): 2728.09
    ACD/LogD (pH 7.4): 3.79
    ACD/BCF (pH 7.4): 443.86
    ACD/KOC (pH 7.4): 2732.11
    Polar Surface Area: 59 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 62.5±3.0 dyne/cm
    Molar Volume: 226.9±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.84E-009  (Modified Grain method)
    Subcooled liquid VP: 2.37E-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):  3.513
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.548 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.378E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -11.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.870
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6582
   Biowin2 (Non-Linear Model)     :   0.4353
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2582  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5953  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0016
   Biowin6 (MITI Non-Linear Model):   0.0122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2359
 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):  3.16E-005 Pa (2.37E-007 mm Hg)
  Log Koa (Koawin est  ): 13.870
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0949 
       Octanol/air (Koa) model:  18.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.774 
       Mackay model           :  0.884 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.5887 E-12 cm3/molecule-sec
      Half-Life =     0.686 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.234 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.829 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.582E+004
      Log Koc:  4.412 

 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 = 1.471 (BCF = 29.59)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.686E+009  hours   (1.952E+008 days)
    Half-Life from Model Lake : 5.111E+010  hours   (2.13E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       1e-005          16.5         1000       
   Water     13.7            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.211           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

    Click to predict properties on the Chemicalize site


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