ChemSpider 2D Image | (S)-meclizine | C25H27ClN2

(S)-meclizine

  • Molecular FormulaC25H27ClN2
  • Average mass390.948 Da
  • Monoisotopic mass390.186279 Da
  • ChemSpider ID5036581

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(S)-meclizine
1-[(S)-(4-Chlorophenyl)(phenyl)methyl]-4-(3-methylbenzyl)piperazine [ACD/IUPAC Name]
1-[(S)-(4-Chlorophényl)(phényl)méthyl]-4-(3-méthylbenzyl)pipérazine [French] [ACD/IUPAC Name]
1-[(S)-(4-Chlorphenyl)(phenyl)methyl]-4-(3-methylbenzyl)piperazin [German] [ACD/IUPAC Name]
189298-47-3 [RN]
Piperazine, 1-[(S)-(4-chlorophenyl)phenylmethyl]-4-[(3-methylphenyl)methyl]- [ACD/Index Name]
209-323-3 [EINECS]
569-65-3 [RN]
Meclizine [INN] [Wiki]
MECLIZINE, (S)-
More...

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

LV0F32NYUF [DBID]
NCGC00016563-01 [DBID]
UNII:LV0F32NYUF [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 495.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 253.3±27.3 °C
Index of Refraction: 1.617
Molar Refractivity: 118.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 110.98
ACD/KOC (pH 5.5): 418.93
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 1947.63
ACD/KOC (pH 7.4): 7352.21
Polar Surface Area: 6 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 337.2±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) =  5.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000922  (Modified Grain method)
    BP  (exp database):  230 deg C
    Subcooled liquid VP: 0.0737 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):  0.3477
       log Kow used: 5.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32065 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.56E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.364E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.87  (KowWin est)
  Log Kaw used:  -9.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.599
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1512
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5662  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4787  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4527
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5644
 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):  9.83 Pa (0.0737 mm Hg)
  Log Koa (Koawin est  ): 15.599
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.05E-007 
       Octanol/air (Koa) model:  975 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.1E-005 
       Mackay model           :  2.44E-005 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.5254 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.582 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.77E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.431E+007
      Log Koc:  7.156 

 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 = 3.816 (BCF = 6548)
       log Kow used: 5.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.56E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.539E+008  hours   (1.058E+007 days)
    Half-Life from Model Lake :  2.77E+009  hours   (1.154E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.51  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.75  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       4.96e-006       1.16         1000       
   Water     1.36            4.32e+003    1000       
   Soil      62.8            8.64e+003    1000       
   Sediment  35.8            3.89e+004    0          
     Persistence Time: 1.25e+004 hr

Click to predict properties on the Chemicalize site


Advertisement