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ChemSpider 2D Image | Etodroxizine | C23H31ClN2O3

Etodroxizine

  • Molecular FormulaC23H31ClN2O3
  • Average mass418.957 Da
  • Monoisotopic mass418.202332 Da
  • ChemSpider ID57011

More details:






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

1-(p-Chloro-a-phenylbenzyl)-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]diethylenediamine
1-(p-Chlorobenzhydryl)-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]piperazine
17692-34-1 [RN]
2-[2-(2-{4-[(4-Chlorophenyl)(phenyl)methyl]-1-piperazinyl}ethoxy)ethoxy]ethanol [ACD/IUPAC Name]
2-[2-(2-{4-[(4-Chlorophényl)(phényl)méthyl]-1-pipérazinyl}éthoxy)éthoxy]éthanol [French] [ACD/IUPAC Name]
2-[2-(2-{4-[(4-Chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)ethoxy]ethanol
2-[2-(2-{4-[(4-Chlorphenyl)(phenyl)methyl]-1-piperazinyl}ethoxy)ethoxy]ethanol [German] [ACD/IUPAC Name]
2-[2-[2-[4-[(4-Chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]ethoxy]ethanol
2374
56335-21-8 [RN]
More...

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

BRN 0345800 [DBID]
UCB 1414 [DBID]
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      3180 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 12 m; Column type: Capillary; Heat rate: 30 K/min; Start T: 100 C; End T: 310 C; End time: 5 min; Start time: 3 min; CAS no: 17692341; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Maurer, H.; Pfleger, K., Toxicological detection of ethylenediamine and piperazine antihistamines and their metabolites in urine by computerized gas chromatography-mass spectrometry, Fresenius Z. Anal. Chem., 331, 1988, 744-756.) NIST Spectra nist ri
      3175 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 17692341; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 538.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.8±3.0 kJ/mol
Flash Point: 279.2±28.7 °C
Index of Refraction: 1.570
Molar Refractivity: 116.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 3.81
ACD/KOC (pH 5.5): 40.64
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 53.36
ACD/KOC (pH 7.4): 569.23
Polar Surface Area: 45 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 356.5±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.36E-011  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  250 @ 0.01 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  392.1
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13409 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.00E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.035E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -16.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4528
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7217  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6168  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0941
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0294
 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):  9.81E-009 Pa (7.36E-011 mm Hg)
  Log Koa (Koawin est  ): 18.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  306 
       Octanol/air (Koa) model:  1.23E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 261.6484 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.433 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2634
      Log Koc:  3.421 

 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 = 0.257 (BCF = 1.809)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  6E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.997E+015  hours   (8.322E+013 days)
    Half-Life from Model Lake : 2.179E+016  hours   (9.079E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       3.74e-010       0.981        1000       
   Water     20.9            4.32e+003    1000       
   Soil      79              8.64e+003    1000       
   Sediment  0.0955          3.89e+004    0          
     Persistence Time: 3.26e+003 hr




                    

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