ChemSpider 2D Image | clocinizine | C26H27ClN2

clocinizine

  • Molecular FormulaC26H27ClN2
  • Average mass402.959 Da
  • Monoisotopic mass402.186279 Da
  • ChemSpider ID4525064
  • Double-bond stereo - Double-bond stereo


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

1-(p-Chloro-a-phenylbenzyl)-4-cinnamylpiperazine
1-(p-Chloro-α-phenylbenzyl)-4-cinnamylpiperazine
1-(p-Chloro-α-phenylbenzyl)-4-cinnamylpiperazine
1-[(4-Chlorophenyl)(phenyl)methyl]-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine [ACD/IUPAC Name]
1-[(4-Chlorophényl)(phényl)méthyl]-4-[(2E)-3-phényl-2-propén-1-yl]pipérazine [French] [ACD/IUPAC Name]
1-[(4-Chlorophenyl)(phenyl)methyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
1-[(4-Chlorophenyl)phenylmethyl]-4-(3-phenyl-2-propenyl)piperazine
1-[(4-Chlorphenyl)(phenyl)methyl]-4-[(2E)-3-phenyl-2-propen-1-yl]piperazin [German] [ACD/IUPAC Name]
1599
1-Cinnamyl-4-(4-chlorobenzhydryl)piperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NAU8119WQW [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 534.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 277.1±30.1 °C
Index of Refraction: 1.630
Molar Refractivity: 124.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.23
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 181.96
ACD/KOC (pH 5.5): 537.09
ACD/LogD (pH 7.4): 5.12
ACD/BCF (pH 7.4): 4194.00
ACD/KOC (pH 7.4): 12379.68
Polar Surface Area: 6 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 349.1±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) =  6.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-010  (Modified Grain method)
    Subcooled liquid VP: 2.98E-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):  0.1901
       log Kow used: 6.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2067 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.591E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.09  (KowWin est)
  Log Kaw used:  -9.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.000
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2189
   Biowin2 (Non-Linear Model)     :   0.0038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6365  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5348  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4042
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1836
 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):  3.97E-006 Pa (2.98E-008 mm Hg)
  Log Koa (Koawin est  ): 16.000
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.755 
       Octanol/air (Koa) model:  2.45E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 265.9740 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 273.5740 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   28.954 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   28.150 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   241.793 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   120.897 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.005E+007
      Log Koc:  7.478 

 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 = 3.985 (BCF = 9671)
       log Kow used: 6.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.905E+008  hours   (1.627E+007 days)
    Half-Life from Model Lake :  4.26E+009  hours   (1.775E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.50  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.73  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       0.000127        0.779        1000       
   Water     1.11            4.32e+003    1000       
   Soil      59              8.64e+003    1000       
   Sediment  39.9            3.89e+004    0          
     Persistence Time: 1.31e+004 hr




                    

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