ChemSpider 2D Image | 7N4BHX8N3L | C22H24ClN3OS

7N4BHX8N3L

  • Molecular FormulaC22H24ClN3OS
  • Average mass413.964 Da
  • Monoisotopic mass413.132874 Da
  • ChemSpider ID36138

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

1-(2-Chlor-10H-phenothiazin-10-yl)-3-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-1-propanon [German] [ACD/IUPAC Name]
1-(2-Chloro-10H-phenothiazin-10-yl)-3-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-1-propanone [ACD/IUPAC Name]
1-(2-Chloro-10H-phénothiazin-10-yl)-3-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-1-propanone [French] [ACD/IUPAC Name]
1-(2-Chloro-10H-phenothiazin-10-yl)-3-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)propan-1-one
10H-Phenothiazine, 2-chloro-10-(3-(hexahydropyrrolo(1,2-a)pyrazin-2(1H)-yl)-1-oxopropyl)-
1-Propanone, 1-(2-chloro-10H-phenothiazin-10-yl)-3-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)- [ACD/Index Name]
2-Chlor-10-(3-(perhydropyrrolo(1,2-a)pyrazin-2-yl)propionyl)phenothiazin
2-Chloro-10-(3-(hexahydropyrrolo(1,2-a)pyrazin-2(1H)-yl)-1-oxopropyl)-10H-phenothiazine
2-Chloro-10-(3-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-1-oxopropyl)-10H-phenothiazine
49864-70-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3510 [DBID]
AY-25239 [DBID]
CDS1_002412 [DBID]
ChemDiv1_018668 [DBID]
DivK1c_003452 [DBID]
JL0C1BPH97 [DBID]
XMS6U1X63I [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 644.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.1±3.0 kJ/mol
    Flash Point: 343.8±31.5 °C
    Index of Refraction: 1.709
    Molar Refractivity: 116.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.18
    ACD/LogD (pH 5.5): 0.99
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.75
    ACD/LogD (pH 7.4): 2.69
    ACD/BCF (pH 7.4): 40.99
    ACD/KOC (pH 7.4): 285.86
    Polar Surface Area: 52 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 69.0±5.0 dyne/cm
    Molar Volume: 297.7±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) =  2.96
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  528.22  (Adapted Stein & Brown method)
        Melting Pt (deg C):  225.78  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.71E-011  (Modified Grain method)
        Subcooled liquid VP: 5.27E-009 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):  7.394
           log Kow used: 2.96 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  202.01 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Vinyl/Allyl Halides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.12E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.733E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.96  (KowWin est)
      Log Kaw used:  -13.602  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.562
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2387
       Biowin2 (Non-Linear Model)     :   0.0015
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.5474  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.7793  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2803
       Biowin6 (MITI Non-Linear Model):   0.0003
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -3.1271
     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):  7.03E-007 Pa (5.27E-009 mm Hg)
      Log Koa (Koawin est  ): 16.562
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.27 
           Octanol/air (Koa) model:  8.95E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.994 
           Mackay model           :  0.997 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 249.0441 E-12 cm3/molecule-sec
          Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.515 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): 0.995 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.683E+005
          Log Koc:  5.226 
    
     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 = 1.582 (BCF = 38.15)
           log Kow used: 2.96 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.12E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.946E+012  hours   (8.11E+010 days)
        Half-Life from Model Lake : 2.123E+013  hours   (8.848E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               5.36  percent
        Total biodegradation:        0.12  percent
        Total sludge adsorption:     5.24  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       3.3e-007        1.02         1000       
       Water     7.12            4.32e+003    1000       
       Soil      92.7            8.64e+003    1000       
       Sediment  0.181           3.89e+004    0          
         Persistence Time: 6.37e+003 hr
    
    
    
    
                        

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