ChemSpider 2D Image | Clemastine | C21H26ClNO

Clemastine

  • Molecular FormulaC21H26ClNO
  • Average mass343.890 Da
  • Monoisotopic mass343.170288 Da
  • ChemSpider ID25129
  • defined stereocentres - 2 of 2 defined stereocentres


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Featured data source



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(+)-2-[2-[(p-Chloro-a-methyl-a-phenylbenzyl)oxy]ethyl]-1-methylpyrrolidine
(2R)-2-(2-{[(1R)-1-(4-chlorophenyl)-1-phenylethyl]oxy}ethyl)-1-methylpyrrolidine
(2R)-2-{2-[1-(4-Chlorophenyl)-1-phenylethoxy]ethyl}-1-methylpyrrolidine [ACD/IUPAC Name]
(2R)-2-{2-[1-(4-Chlorophényl)-1-phényléthoxy]éthyl}-1-méthylpyrrolidine [French] [ACD/IUPAC Name]
(2R)-2-{2-[1-(4-Chlorphenyl)-1-phenylethoxy]ethyl}-1-methylpyrrolidin [German] [ACD/IUPAC Name]
15686-51-8 [RN]
1-Methyl-2-[2-(methyl-p-chlorodiphenylmethyloxy)ethyl]pyrrolidine
2231
Clemastina [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

95QN29S1ID [DBID]
AIDS001634 [DBID]
AIDS-001634 [DBID]
C06913 [DBID]
D03535 [DBID]
DivK1c_000285 [DBID]
HS 592 [DBID]
HS-592 [DBID]
KBio1_000285 [DBID]
KBio3_001265 [DBID]
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  • Miscellaneous
    • Safety:

      D04AA14 Wikidata Q418145
      R06AA04 Wikidata Q418145
    • Chemical Class:

      2-[(2<stereo>R</stereo>)-1-Methylpyrrolidin-2-yl]ethanol in which the hydrogen of the hydroxy group is substituted by a 1-(4-chlorophenyl)-1-phenylethyl group (<stereo>R</stereo> configuration). An an tihistamine with antimuscarinic and moderate sedative properties, it is used as its fumarate salt for the symptomatic relief of allergic conditions such as rhinitis, urticaria, conjunctivitis and in p ruritic (severe itching) skin conditions. ChEBI CHEBI:3738

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

Density: 1.1±0.1 g/cm3
Boiling Point: 425.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 211.0±24.6 °C
Index of Refraction: 1.554
Molar Refractivity: 100.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.69
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 13.65
ACD/KOC (pH 5.5): 29.92
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 38.00
ACD/KOC (pH 7.4): 83.30
Polar Surface Area: 12 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 313.3±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) =  5.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-007  (Modified Grain method)
    Subcooled liquid VP: 4.26E-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):  1.403
       log Kow used: 5.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.837E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.49  (KowWin est)
  Log Kaw used:  -6.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2071
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7790  (months      )
   Biowin4 (Primary Survey Model) :   2.7399  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0753
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3010
 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):  0.000568 Pa (4.26E-006 mm Hg)
  Log Koa (Koawin est  ): 12.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00528 
       Octanol/air (Koa) model:  0.494 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.16 
       Mackay model           :  0.297 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.8265 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.158 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.229 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.415E+005
      Log Koc:  5.151 

 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 = 3.529 (BCF = 3378)
       log Kow used: 5.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.895E+005  hours   (1.206E+004 days)
    Half-Life from Model Lake : 3.159E+006  hours   (1.316E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              88.15  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.41  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       0.0104          2.32         1000       
   Water     4.49            1.44e+003    1000       
   Soil      57.8            2.88e+003    1000       
   Sediment  37.7            1.3e+004     0          
     Persistence Time: 3.77e+003 hr




                    

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