ChemSpider 2D Image | 2-(2-{4-[(S)-(4-Chlorophenyl)(phenyl)methyl]-1-piperazinyl}ethoxy)ethanol | C21H27ClN2O2

2-(2-{4-[(S)-(4-Chlorophenyl)(phenyl)methyl]-1-piperazinyl}ethoxy)ethanol

  • Molecular FormulaC21H27ClN2O2
  • Average mass374.904 Da
  • Monoisotopic mass374.176117 Da
  • ChemSpider ID1265983

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-(2-{4-[(S)-(4-Chlorophenyl)(phenyl)methyl]-1-piperazinyl}ethoxy)ethanol [ACD/IUPAC Name]
2-(2-{4-[(S)-(4-Chlorophényl)(phényl)méthyl]-1-pipérazinyl}éthoxy)éthanol [French] [ACD/IUPAC Name]
2-(2-{4-[(S)-(4-Chlorphenyl)(phenyl)methyl]-1-piperazinyl}ethoxy)ethanol [German] [ACD/IUPAC Name]
Ethanol, 2-[2-[4-[(S)-(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]- [ACD/Index Name]
2-(2-{4-[(S)-(4-CHLOROPHENYL)(PHENYL)METHYL]PIPERAZIN-1-YL}ETHOXY)ETHAN-1-OL
2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]-1-piperazinyl]ethoxy]ethanol
2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol
2-[2-[4-[(R)-(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]ethoxy]ethanol
200-693-1 [EINECS]
68-88-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCGC00016608-01 [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: 499.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 255.7±27.3 °C
Index of Refraction: 1.583
Molar Refractivity: 105.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 4.37
ACD/KOC (pH 5.5): 45.38
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 59.17
ACD/KOC (pH 7.4): 614.22
Polar Surface Area: 36 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 317.1±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-011  (Modified Grain method)
    Subcooled liquid VP: 8.75E-010 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):  428
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7561.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.349E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -14.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0844
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8278  (months      )
   Biowin4 (Primary Survey Model) :   2.6901  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0633
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8241
 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):  1.17E-007 Pa (8.75E-010 mm Hg)
  Log Koa (Koawin est  ): 17.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.7 
       Octanol/air (Koa) model:  3.56E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 247.6328 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.518 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7716
      Log Koc:  3.887 

 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 = 0.469 (BCF = 2.942)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.937E+013  hours   (1.224E+012 days)
    Half-Life from Model Lake : 3.204E+014  hours   (1.335E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       3.19e-007       1.04         1000       
   Water     16.5            1.44e+003    1000       
   Soil      83.4            2.88e+003    1000       
   Sediment  0.11            1.3e+004     0          
     Persistence Time: 2.24e+003 hr

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