ChemSpider 2D Image | Cloperastine | C20H24ClNO

Cloperastine

  • Molecular FormulaC20H24ClNO
  • Average mass329.864 Da
  • Monoisotopic mass329.154633 Da
  • ChemSpider ID2703

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

1-[2-[(4-Chlorophenyl)phenylmethoxy]ethyl]piperidine
1-[2-[(p-Chloro-a-phenylbenzyl)oxy]ethyl]piperidine
1-{2-[(4-Chlorophenyl)(phenyl)methoxy]ethyl}piperidine [ACD/IUPAC Name]
1-{2-[(4-Chlorophényl)(phényl)méthoxy]éthyl}pipéridine [French] [ACD/IUPAC Name]
1-{2-[(4-Chlorphenyl)(phenyl)methoxy]ethyl}piperidin [German] [ACD/IUPAC Name]
223-042-3 [EINECS]
2423
3703-76-2 [RN]
Cloperastina [Spanish] [INN]
Cloperastine [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

69M5L7BXEK [DBID]
UNII:69M5L7BXEK [DBID]
99V54164FC [DBID]
BRN 0275589 [DBID]
D03557 [DBID]
DivK1c_000840 [DBID]
HT 11 [DBID]
KBio1_000840 [DBID]
KBio2_002050 [DBID]
KBio2_004618 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      2569 (estimated with error: 89) NIST Spectra mainlib_292020, replib_248876
      2402 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 240 C; CAS no: 3703762; Active phase: SE-30; Carrier gas: N2; Substrate: 1% se-30 on Anachrom ABS(80-100mesh); Data type: Kovats RI; Authors: Musumarra, G.; Scarlata, G.; Romano, G.; Cappello, G.; Clementi, S.; Giulietti, G., Qualitative organic analysis. Part 2. Identification of drugs by principal components analysis of standardized TLC data in four eluent systems and of retention indices on SE 30, J. Anal. Toxicol., 11, 1987, 154-163.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 423.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 210.2±25.9 °C
Index of Refraction: 1.566
Molar Refractivity: 96.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 12.77
ACD/KOC (pH 5.5): 33.53
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 438.17
ACD/KOC (pH 7.4): 1150.11
Polar Surface Area: 12 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 294.5±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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-007  (Modified Grain method)
    BP  (exp database):  179 @ 0.15 mm Hg deg C
    Subcooled liquid VP: 4.93E-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):  3.593
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.162 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.093E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -6.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.047
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0164
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0221  (months      )
   Biowin4 (Primary Survey Model) :   2.9136  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0847
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0540
 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):  0.000657 Pa (4.93E-006 mm Hg)
  Log Koa (Koawin est  ): 12.047
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00456 
       Octanol/air (Koa) model:  0.274 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.142 
       Mackay model           :  0.267 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.1272 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.872 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.204 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.021E+005
      Log Koc:  5.009 

 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 = 3.236 (BCF = 1722)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.758E+005  hours   (1.566E+004 days)
    Half-Life from Model Lake : 4.099E+006  hours   (1.708E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              80.90  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.20  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       0.00928         1.74         1000       
   Water     6.36            1.44e+003    1000       
   Soil      69              2.88e+003    1000       
   Sediment  24.6            1.3e+004     0          
     Persistence Time: 3.16e+003 hr




                    

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