ChemSpider 2D Image | piperazine, 1-((4-chlorophenyl)phenylmethyl)-4-(1,1-dimethylethyl)- | C21H27ClN2

piperazine, 1-((4-chlorophenyl)phenylmethyl)-4-(1,1-dimethylethyl)-

  • Molecular FormulaC21H27ClN2
  • Average mass342.905 Da
  • Monoisotopic mass342.186279 Da
  • ChemSpider ID141815

More details:

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

1-[(4-Chlorophenyl)(phenyl)methyl]-4-(2-methyl-2-propanyl)piperazine [ACD/IUPAC Name]
1-[(4-Chlorophényl)(phényl)méthyl]-4-(2-méthyl-2-propanyl)pipérazine [French] [ACD/IUPAC Name]
1-[(4-Chlorphenyl)(phenyl)methyl]-4-(2-methyl-2-propanyl)piperazin [German] [ACD/IUPAC Name]
piperazine, 1-((4-chlorophenyl)phenylmethyl)-4-(1,1-dimethylethyl)-
Piperazine, 1-[(4-chlorophenyl)phenylmethyl]-4-(1,1-dimethylethyl)- [ACD/Index Name]
24342-57-2 [RN]
95754-68-0 [RN]
Chlorcyclizine-n-t-butyl
N-t-Butylnorchlorcyclizine

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

Density: 1.1±0.1 g/cm3
Boiling Point: 424.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 210.6±27.3 °C
Index of Refraction: 1.576
Molar Refractivity: 102.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 11.61
ACD/KOC (pH 5.5): 40.89
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 592.32
ACD/KOC (pH 7.4): 2086.39
Polar Surface Area: 6 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 308.9±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-007  (Modified Grain method)
    Subcooled liquid VP: 4.53E-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):  9.568
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.473 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.960E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -8.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.829
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0645
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5351  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4631  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2596
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3765
 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):  0.000604 Pa (4.53E-006 mm Hg)
  Log Koa (Koawin est  ): 12.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00497 
       Octanol/air (Koa) model:  1.66 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.152 
       Mackay model           :  0.284 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.5565 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.643 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.218 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.238E+005
      Log Koc:  5.966 

 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 = 2.782 (BCF = 605.5)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.035E+006  hours   (3.765E+005 days)
    Half-Life from Model Lake : 9.856E+007  hours   (4.107E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       0.000228        1.29         1000       
   Water     3.59            4.32e+003    1000       
   Soil      90.7            8.64e+003    1000       
   Sediment  5.74            3.89e+004    0          
     Persistence Time: 8.49e+003 hr

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