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ChemSpider 2D Image | 1-(2-Chlorobenzyl)-4-(4-ethoxybenzyl)piperazine | C20H25ClN2O

1-(2-Chlorobenzyl)-4-(4-ethoxybenzyl)piperazine

  • Molecular FormulaC20H25ClN2O
  • Average mass344.878 Da
  • Monoisotopic mass344.165527 Da
  • ChemSpider ID1682422

More details:






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

1-(2-Chlorbenzyl)-4-(4-ethoxybenzyl)piperazin [German] [ACD/IUPAC Name]
1-(2-Chlorobenzyl)-4-(4-ethoxybenzyl)piperazine [ACD/IUPAC Name]
1-(2-Chlorobenzyl)-4-(4-éthoxybenzyl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(2-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methyl]- [ACD/Index Name]
1-(2-Chloro-benzyl)-4-(4-ethoxy-benzyl)-piperazine
1-[(2-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methyl]piperazine
423749-82-0 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 450.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 226.2±27.3 °C
Index of Refraction: 1.588
Molar Refractivity: 100.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 21.26
ACD/KOC (pH 5.5): 114.06
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 505.28
ACD/KOC (pH 7.4): 2711.42
Polar Surface Area: 16 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 297.6±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.25E-008  (Modified Grain method)
    Subcooled liquid VP: 1.55E-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):  15.73
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.053 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.226E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -9.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.044
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1223
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6627  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6859  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1991
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8496
 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):  0.000207 Pa (1.55E-006 mm Hg)
  Log Koa (Koawin est  ): 14.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0145 
       Octanol/air (Koa) model:  27.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.344 
       Mackay model           :  0.537 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.1517 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.568 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.441 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.008E+005
      Log Koc:  5.478 

 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 = 2.577 (BCF = 377.3)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.02E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.705E+008  hours   (1.127E+007 days)
    Half-Life from Model Lake : 2.951E+009  hours   (1.229E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       1.11e-005       1.14         1000       
   Water     3.81            4.32e+003    1000       
   Soil      93              8.64e+003    1000       
   Sediment  3.2             3.89e+004    0          
     Persistence Time: 8.33e+003 hr




                    

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