ChemSpider 2D Image | Dexcloperastine | C20H24ClNO

Dexcloperastine

  • Molecular FormulaC20H24ClNO
  • Average mass329.864 Da
  • Monoisotopic mass329.154633 Da
  • ChemSpider ID599885
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

1-{2-[(R)-(4-Chlorophenyl)(phenyl)methoxy]ethyl}piperidine [ACD/IUPAC Name]
1-{2-[(R)-(4-Chlorophényl)(phényl)méthoxy]éthyl}pipéridine [French] [ACD/IUPAC Name]
1-{2-[(R)-(4-Chlorphenyl)(phenyl)methoxy]ethyl}piperidin [German] [ACD/IUPAC Name]
Dexcloperastine
Piperidine, 1-[2-[(R)-(4-chlorophenyl)phenylmethoxy]ethyl]- [ACD/Index Name]
(r)-cloperastine
1-[2-[(R)-(4-chlorophenyl)-phenylmethoxy]ethyl]piperidine
1-[2-[(S)-(4-chlorophenyl)-phenylmethoxy]ethyl]piperidine
1-[2-[(S)-(4-chlorophenyl)-phenyl-methoxy]ethyl]piperidine
132301-91-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCGC00016711-01 [DBID]

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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