ChemSpider 2D Image | Desmethylazelastine | C21H22ClN3O

Desmethylazelastine

  • Molecular FormulaC21H22ClN3O
  • Average mass367.872 Da
  • Monoisotopic mass367.145142 Da
  • ChemSpider ID142721

More details:

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

1(2h)-phthalazinone, 4-((4-chlorophenyl)methyl)-2-(hexahydro-1h-azepin-4-yl)-
1(2H)-Phthalazinone, 4-[(4-chlorophenyl)methyl]-2-(hexahydro-1H-azepin-4-yl)- [ACD/Index Name]
2-(4-Azepanyl)-4-(4-chlorbenzyl)-1(2H)-phthalazinon [German] [ACD/IUPAC Name]
2-(4-Azépanyl)-4-(4-chlorobenzyl)-1(2H)-phtalazinone [French] [ACD/IUPAC Name]
2-(4-Azepanyl)-4-(4-chlorobenzyl)-1(2H)-phthalazinone [ACD/IUPAC Name]
47491-38-3 [RN]
Desmethylazelastine
N-Desmethyl Azelastine
1(2H)-Phthalazinone,4-[(4-chlorophenyl)methyl]-2-(hexahydro-1H-azepin-4-yl)-
2-(azepan-4-yl)-4-[(4-chlorophenyl)methyl]-1,2-dihydrophthalazin-1-one
More...

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

8W9SOB28Q4 [DBID]
UNII:8W9SOB28Q4 [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: 544.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 282.8±32.9 °C
    Index of Refraction: 1.661
    Molar Refractivity: 104.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.32
    ACD/LogD (pH 5.5): 0.92
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.92
    ACD/LogD (pH 7.4): 1.19
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.50
    Polar Surface Area: 45 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 50.2±7.0 dyne/cm
    Molar Volume: 283.3±7.0 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) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.81E-011  (Modified Grain method)
    Subcooled liquid VP: 5.39E-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):  0.09465
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0338 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.948E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -11.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5985
   Biowin2 (Non-Linear Model)     :   0.0728
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1292  (months      )
   Biowin4 (Primary Survey Model) :   3.1264  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2217
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8347
 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):  7.19E-007 Pa (5.39E-009 mm Hg)
  Log Koa (Koawin est  ): 16.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17 
       Octanol/air (Koa) model:  1.66E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.3767 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.049 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  6.522E+005
      Log Koc:  5.814 

 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 = 3.544 (BCF = 3503)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.598E+009  hours   (3.999E+008 days)
    Half-Life from Model Lake : 1.047E+011  hours   (4.363E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              88.41  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.66  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       9.08e-005       2.1          1000       
   Water     4.01            1.44e+003    1000       
   Soil      60.9            2.88e+003    1000       
   Sediment  35              1.3e+004     0          
     Persistence Time: 4.31e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement