ChemSpider 2D Image | Piclozotan | C23H24ClN3O2

Piclozotan

  • Molecular FormulaC23H24ClN3O2
  • Average mass409.909 Da
  • Monoisotopic mass409.155701 Da
  • ChemSpider ID7977402

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

1,4-Benzoxazepin-5(4H)-one, 3-chloro-4-[4-(3',6'-dihydro[2,4'-bipyridin]-1'(2'H)-yl)butyl]- [ACD/Index Name]
182415-09-4 [RN]
3-Chlor-4-[4-(3',6'-dihydro-2,4'-bipyridin-1'(2'H)-yl)butyl]-1,4-benzoxazepin-5(4H)-on [German] [ACD/IUPAC Name]
3-Chloro-4-[4-(3',6'-dihydro-2,4'-bipyridin-1'(2'H)-yl)butyl]-1,4-benzoxazepin-5(4H)-one [ACD/IUPAC Name]
3-Chloro-4-[4-(3',6'-dihydro-2,4'-bipyridin-1'(2'H)-yl)butyl]-1,4-benzoxazépin-5(4H)-one [French] [ACD/IUPAC Name]
FQE44HS7AH
Piclozotan [Wiki]
1,4-Benzoxazepin-5(4H)-one,3-chloro-4-[4-(3',6'-dihydro[2,4'-bipyridin]-1'(2'H)-yl)butyl]-
3-Chloro-4-[4-(3',6'-dihydro-2'H-[2,4']bipyridinyl-1'-yl)-butyl]-4H-benzo[f][1,4]oxazepin-5-one
3-chloro-4-[4-(4-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8540 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 575.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.2±3.0 kJ/mol
    Flash Point: 301.9±30.1 °C
    Index of Refraction: 1.650
    Molar Refractivity: 114.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.42
    ACD/LogD (pH 5.5): 0.62
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.93
    ACD/LogD (pH 7.4): 2.42
    ACD/BCF (pH 7.4): 28.67
    ACD/KOC (pH 7.4): 251.68
    Polar Surface Area: 46 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 61.0±5.0 dyne/cm
    Molar Volume: 314.2±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) =  3.38
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  549.62  (Adapted Stein & Brown method)
        Melting Pt (deg C):  235.77  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.94E-012  (Modified Grain method)
        Subcooled liquid VP: 1.49E-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):  3.485
           log Kow used: 3.38 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  42.362 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Vinyl/Allyl Halides
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.29E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.229E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.38  (KowWin est)
      Log Kaw used:  -14.278  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.658
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4232
       Biowin2 (Non-Linear Model)     :   0.0270
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.5388  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.1315  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0322
       Biowin6 (MITI Non-Linear Model):   0.0037
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1688
     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):  1.99E-007 Pa (1.49E-009 mm Hg)
      Log Koa (Koawin est  ): 17.658
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  15.1 
           Octanol/air (Koa) model:  1.12E+005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.998 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 222.5395 E-12 cm3/molecule-sec
          Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.577 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    88.850121 E-17 cm3/molecule-sec
          Half-Life =     0.013 Days (at 7E11 mol/cm3)
          Half-Life =     18.573 Min
       Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5.254E+005
          Log Koc:  5.720 
    
     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 = 1.899 (BCF = 79.2)
           log Kow used: 3.38 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.29E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.189E+012  hours   (3.829E+011 days)
        Half-Life from Model Lake : 1.002E+014  hours   (4.177E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:              10.58  percent
        Total biodegradation:        0.16  percent
        Total sludge adsorption:    10.41  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       2.23e-007       0.244        1000       
       Water     5.12            4.32e+003    1000       
       Soil      94.5            8.64e+003    1000       
       Sediment  0.399           3.89e+004    0          
         Persistence Time: 7.39e+003 hr
    
    
    
    
                        

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