ChemSpider 2D Image | [2-(2-Chloro-10H-phenothiazin-10-yl)-2-oxoethyl](4,6-dimethyl-2-pyrimidinyl)cyanamide | C21H16ClN5OS

[2-(2-Chloro-10H-phenothiazin-10-yl)-2-oxoethyl](4,6-dimethyl-2-pyrimidinyl)cyanamide

  • Molecular FormulaC21H16ClN5OS
  • Average mass421.903 Da
  • Monoisotopic mass421.076416 Da
  • ChemSpider ID1537428

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

[2-(2-Chlor-10H-phenothiazin-10-yl)-2-oxoethyl](4,6-dimethyl-2-pyrimidinyl)cyanamid [German] [ACD/IUPAC Name]
[2-(2-Chloro-10H-phenothiazin-10-yl)-2-oxoethyl](4,6-dimethyl-2-pyrimidinyl)cyanamide [ACD/IUPAC Name]
[2-(2-Chloro-10H-phénothiazin-10-yl)-2-oxoéthyl](4,6-diméthyl-2-pyrimidinyl)cyanamide [French] [ACD/IUPAC Name]
Cyanamide, N-[2-(2-chloro-10H-phenothiazin-10-yl)-2-oxoethyl]-N-(4,6-dimethyl-2-pyrimidinyl)- [ACD/Index Name]
[2-(2-chloro-10H-phenothiazin-10-yl)-2-oxoethyl](4,6-dimethylpyrimidin-2-yl)cyanamide
[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-(4,6-dimethylpyrimidin-2-yl)cyanamide
[2-(2-Chloro-phenothiazin-10-yl)-2-oxo-ethyl]-(4,6-dimethyl-pyrimidin-2-yl)-cyanamide
10H-phenothiazine-10-ethanamine, 2-chloro-N-cyano-N-(4,6-dimethyl-2-pyrimidinyl)-β-oxo-
827001-76-3 [RN]
AC1M10YA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07100347 [DBID]
ZINC02442885 [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: 692.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.5±3.0 kJ/mol
    Flash Point: 372.8±34.3 °C
    Index of Refraction: 1.706
    Molar Refractivity: 114.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.24
    ACD/LogD (pH 5.5): 4.44
    ACD/BCF (pH 5.5): 1403.80
    ACD/KOC (pH 5.5): 6229.30
    ACD/LogD (pH 7.4): 4.44
    ACD/BCF (pH 7.4): 1403.80
    ACD/KOC (pH 7.4): 6229.30
    Polar Surface Area: 98 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 73.6±3.0 dyne/cm
    Molar Volume: 294.6±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) =  3.95
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  585.43  (Adapted Stein & Brown method)
        Melting Pt (deg C):  252.50  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.89E-013  (Modified Grain method)
        Subcooled liquid VP: 1.77E-010 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):  0.9528
           log Kow used: 3.95 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.59938 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Halides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.81E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.432E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.95  (KowWin est)
      Log Kaw used:  -7.397  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.347
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7548
       Biowin2 (Non-Linear Model)     :   0.2710
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8897  (months      )
       Biowin4 (Primary Survey Model) :   3.2068  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2233
       Biowin6 (MITI Non-Linear Model):   0.0005
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1617
     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):  2.36E-008 Pa (1.77E-010 mm Hg)
      Log Koa (Koawin est  ): 11.347
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  127 
           Octanol/air (Koa) model:  0.0546 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.814 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 100.9069 E-12 cm3/molecule-sec
          Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.272 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.290830 E-17 cm3/molecule-sec
          Half-Life =     3.940 Days (at 7E11 mol/cm3)
          Half-Life =     94.571 Hrs
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.011E+004
          Log Koc:  4.303 
    
     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 = 2.339 (BCF = 218.4)
           log Kow used: 3.95 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.81E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.226E+006  hours   (5.108E+004 days)
        Half-Life from Model Lake : 1.337E+007  hours   (5.572E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              27.83  percent
        Total biodegradation:        0.30  percent
        Total sludge adsorption:    27.53  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       0.0587          2.48         1000       
       Water     12.8            1.44e+003    1000       
       Soil      83.7            2.88e+003    1000       
       Sediment  3.4             1.3e+004     0          
         Persistence Time: 1.77e+003 hr
    
    
    
    
                        

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