ChemSpider 2D Image | 4-CHLOROLORATADINE | C22H22Cl2N2O2

4-CHLOROLORATADINE

  • Molecular FormulaC22H22Cl2N2O2
  • Average mass417.328 Da
  • Monoisotopic mass416.105835 Da
  • ChemSpider ID13489168

More details:

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

165739-83-3 [RN]
1-Piperidinecarboxylic acid, 4-(4,8-dichloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-, ethyl ester [ACD/Index Name]
4-(4,8-Dichloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidène)-1-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-CHLOROLORATADINE
Ethyl 4-(4,8-dichloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-1-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl-4-(4,8-dichlor-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yliden)-1-piperidincarboxylat [German] [ACD/IUPAC Name]
4-Chloro loratadine
4-CHLORO-LORATADINE
Ethyl 4-(4,8-Dichloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)piperidine-1-carboxylate
ethyl 4-(4,8-dichloro-5,6-dihydrobenzo[1,2]cyclohepta[2,4-b]pyridin-11-ylidene)piperidine-1-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

K330Z55R0Q [DBID]
UNII:K330Z55R0Q [DBID]
UNII-K330Z55R0Q [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: 553.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.4±3.0 kJ/mol
    Flash Point: 288.4±30.1 °C
    Index of Refraction: 1.619
    Molar Refractivity: 110.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.39
    ACD/LogD (pH 5.5): 5.83
    ACD/BCF (pH 5.5): 15910.49
    ACD/KOC (pH 5.5): 35394.28
    ACD/LogD (pH 7.4): 5.83
    ACD/BCF (pH 7.4): 15938.45
    ACD/KOC (pH 7.4): 35456.47
    Polar Surface Area: 42 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 54.6±3.0 dyne/cm
    Molar Volume: 315.5±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) =  6.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.18E-010  (Modified Grain method)
    Subcooled liquid VP: 3.84E-008 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):  0.0007699
       log Kow used: 6.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.61211 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.981E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.30  (KowWin est)
  Log Kaw used:  -11.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.316
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2183
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4531  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9528  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5356
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5818
 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):  5.12E-006 Pa (3.84E-008 mm Hg)
  Log Koa (Koawin est  ): 17.316
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.586 
       Octanol/air (Koa) model:  5.08E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.6805 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.900 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.721E+006
      Log Koc:  6.571 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.793E-012  L/mol-sec
  Kb Half-Life at pH 8: 2.243E+009  years  
  Kb Half-Life at pH 7: 2.243E+010  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.152 (BCF = 1.421e+004)
       log Kow used: 6.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.068E+009  hours   (2.112E+008 days)
    Half-Life from Model Lake : 5.529E+010  hours   (2.304E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.09  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.31  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       7.24e-006       0.0255       1000       
   Water     0.939           4.32e+003    1000       
   Soil      56.3            8.64e+003    1000       
   Sediment  42.8            3.89e+004    0          
     Persistence Time: 1.35e+004 hr

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