ChemSpider 2D Image | 8-Chloro-2,2-dimethyl-2,3-dihydro-1H-phenothiazin-4(10H)-one | C14H14ClNOS

8-Chloro-2,2-dimethyl-2,3-dihydro-1H-phenothiazin-4(10H)-one

  • Molecular FormulaC14H14ClNOS
  • Average mass279.785 Da
  • Monoisotopic mass279.048462 Da
  • ChemSpider ID647912

More details:






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

1H-Phenothiazin-4(10H)-one, 8-chloro-2,3-dihydro-2,2-dimethyl- [ACD/Index Name]
8-Chlor-2,2-dimethyl-2,3-dihydro-1H-phenothiazin-4(10H)-on [German] [ACD/IUPAC Name]
8-Chloro-2,2-dimethyl-2,3-dihydro-1H-phenothiazin-4(10H)-one [ACD/IUPAC Name]
8-Chloro-2,2-diméthyl-2,3-dihydro-1H-phénothiazin-4(10H)-one [French] [ACD/IUPAC Name]
352549-48-5 [RN]
8-chloro-2,2-dimethyl-3,10-dihydro-1H-phenothiazin-4-one
Kinome_3441
PGBNWWRYAOTNHC-UHFFFAOYSA-N

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

CBDivE_009145 [DBID]
ZINC00178961 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 386.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.5±3.0 kJ/mol
    Flash Point: 187.2±27.9 °C
    Index of Refraction: 1.654
    Molar Refractivity: 75.8±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.76
    ACD/LogD (pH 5.5): 3.62
    ACD/BCF (pH 5.5): 330.81
    ACD/KOC (pH 5.5): 2213.71
    ACD/LogD (pH 7.4): 3.62
    ACD/BCF (pH 7.4): 330.81
    ACD/KOC (pH 7.4): 2213.71
    Polar Surface Area: 54 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 55.0±5.0 dyne/cm
    Molar Volume: 206.6±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) =  4.07
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  385.44  (Adapted Stein & Brown method)
        Melting Pt (deg C):  152.94  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.28E-007  (Modified Grain method)
        Subcooled liquid VP: 1.87E-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):  5.352
           log Kow used: 4.07 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.98928 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   Incomplete
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.383E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Can Not Estimate (can not calculate HenryLC)
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3095
       Biowin2 (Non-Linear Model)     :   0.0102
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0648  (months      )
       Biowin4 (Primary Survey Model) :   3.0345  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0608
       Biowin6 (MITI Non-Linear Model):   0.0175
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9795
     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):  0.00249 Pa (1.87E-005 mm Hg)
      Log Koa (): not available
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0012 
           Octanol/air (Koa) model:  not available
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0416 
           Mackay model           :  0.0878 
           Octanol/air (Koa) model:  not available
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   4.0473 E-12 cm3/molecule-sec
          Half-Life =     2.643 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    31.713 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0647 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  6154
          Log Koc:  3.789 
    
     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 = 2.435 (BCF = 272.5)
           log Kow used: 4.07 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.38E-008 atm-m3/mole  (calculated from VP/WS)
        Half-Life from Model River: 1.534E+004  hours   (639.3 days)
        Half-Life from Model Lake : 1.675E+005  hours   (6980 days)
    
     Removal In Wastewater Treatment:
        Total removal:              33.36  percent
        Total biodegradation:        0.35  percent
        Total sludge adsorption:    33.01  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       0.218           63.4         1000       
       Water     9.55            1.44e+003    1000       
       Soil      86.8            2.88e+003    1000       
       Sediment  3.4             1.3e+004     0          
         Persistence Time: 2.51e+003 hr
    
    
    
    
                        

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