ChemSpider 2D Image | Iso Desloratadine | C19H19ClN2

Iso Desloratadine

  • Molecular FormulaC19H19ClN2
  • Average mass310.821 Da
  • Monoisotopic mass310.123688 Da
  • ChemSpider ID18964588

More details:

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

183198-49-4 [RN]
432543-89-0 [RN]
5H-Benzo[5,6]cyclohepta[1,2-b]pyridine, 8-chloro-6,11-dihydro-11-(1,2,3,6-tetrahydro-4-pyridinyl)- [ACD/Index Name]
8-Chlor-11-(1,2,3,6-tetrahydro-4-pyridinyl)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin [German] [ACD/IUPAC Name]
8-Chloro-11-(1,2,3,6-tetrahydro-4-pyridinyl)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine [ACD/IUPAC Name]
8-Chloro-11-(1,2,3,6-tétrahydro-4-pyridinyl)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine [French] [ACD/IUPAC Name]
Iso Desloratadine
Iso Desloratadine Hydrochloride
8-chloro-11-(1,2,3,6-tetrahydropyridin-4-yl)-6,11-dihydro-5H-benzo[1,2]cyclohepta[2,4-b]pyridine
MFCD09840813

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 454.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.4±3.0 kJ/mol
    Flash Point: 228.8±28.7 °C
    Index of Refraction: 1.620
    Molar Refractivity: 90.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 6.05
    ACD/LogD (pH 5.5): 1.54
    ACD/BCF (pH 5.5): 1.58
    ACD/KOC (pH 5.5): 6.45
    ACD/LogD (pH 7.4): 2.87
    ACD/BCF (pH 7.4): 34.22
    ACD/KOC (pH 7.4): 139.35
    Polar Surface Area: 25 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 256.4±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.03E-008  (Modified Grain method)
    Subcooled liquid VP: 1.63E-006 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):  4.974
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.789 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.03E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.314E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -8.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.784
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5804
   Biowin2 (Non-Linear Model)     :   0.0982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8914  (months      )
   Biowin4 (Primary Survey Model) :   3.0529  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2131
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0789
 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):  0.000217 Pa (1.63E-006 mm Hg)
  Log Koa (Koawin est  ): 13.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0138 
       Octanol/air (Koa) model:  14.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.333 
       Mackay model           :  0.525 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.8645 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.714 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.429 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.354E+006
      Log Koc:  6.132 

 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 = 3.382 (BCF = 2408)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  8.03E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.285E+007  hours   (5.356E+005 days)
    Half-Life from Model Lake : 1.402E+008  hours   (5.843E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       0.000438        0.442        1000       
   Water     5               1.44e+003    1000       
   Soil      66.2            2.88e+003    1000       
   Sediment  28.8            1.3e+004     0          
     Persistence Time: 3.83e+003 hr

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