ChemSpider 2D Image | (R)-Buclizine | C28H33ClN2

(R)-Buclizine

  • Molecular FormulaC28H33ClN2
  • Average mass433.028 Da
  • Monoisotopic mass432.233215 Da
  • ChemSpider ID21240195

More details:

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

(R)-Buclizine
1-[(4-Chlorophenyl)(phenyl)methyl]-4-[4-(2-methyl-2-propanyl)benzyl]piperazine [ACD/IUPAC Name]
1-[(4-Chlorophényl)(phényl)méthyl]-4-[4-(2-méthyl-2-propanyl)benzyl]pipérazine [French] [ACD/IUPAC Name]
1-[(4-Chlorphenyl)(phenyl)methyl]-4-[4-(2-methyl-2-propanyl)benzyl]piperazin [German] [ACD/IUPAC Name]
Piperazine, 1-[(4-chlorophenyl)phenylmethyl]-4-[[4-(1,1-dimethylethyl)phenyl]methyl]- [ACD/Index Name]
1-(4-tert-butylbenzyl)-4-[(R)-(4-chlorophenyl)-phenyl-methyl]piperazine
1-[(4-tert-butylphenyl)methyl]-4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine
1-[(4-tert-butylphenyl)methyl]-4-[(R)-(4-chlorophenyl)-phenyl-methyl]piperazine
201-448-1 [EINECS]
82-95-1 [RN]
More...

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

NCGC00013315 [DBID]
NCIStruc1_000443 [DBID]
NCIStruc2_001166 [DBID]
NSC-25141 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 520.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 268.3±28.7 °C
Index of Refraction: 1.594
Molar Refractivity: 131.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.22
ACD/LogD (pH 5.5): 4.60
ACD/BCF (pH 5.5): 859.19
ACD/KOC (pH 5.5): 1766.48
ACD/LogD (pH 7.4): 5.88
ACD/BCF (pH 7.4): 16166.49
ACD/KOC (pH 7.4): 33237.90
Polar Surface Area: 6 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 387.7±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) =  7.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-010  (Modified Grain method)
    BP  (exp database):  218 @ 0.001 mm Hg deg C
    Subcooled liquid VP: 1.87E-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):  0.01306
       log Kow used: 7.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021406 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.591E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.23  (KowWin est)
  Log Kaw used:  -9.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1074
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3359  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3331  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5505
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7656
 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):  2.49E-006 Pa (1.87E-008 mm Hg)
  Log Koa (Koawin est  ): 16.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2 
       Octanol/air (Koa) model:  9.53E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.0551 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.305E+007
      Log Koc:  7.800 

 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 = 4.499 (BCF = 3.152e+004)
       log Kow used: 7.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.139E+008  hours   (4.744E+006 days)
    Half-Life from Model Lake : 1.242E+009  hours   (5.176E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.000593        1.2          1000       
   Water     0.649           4.32e+003    1000       
   Soil      51.7            8.64e+003    1000       
   Sediment  47.7            3.89e+004    0          
     Persistence Time: 1.42e+004 hr

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