ChemSpider 2D Image | 1-(4-Ethyl-1-piperazinyl)-3-[4-(2,4,4-trimethyl-2-pentanyl)phenoxy]-2-propanol | C23H40N2O2

1-(4-Ethyl-1-piperazinyl)-3-[4-(2,4,4-trimethyl-2-pentanyl)phenoxy]-2-propanol

  • Molecular FormulaC23H40N2O2
  • Average mass376.576 Da
  • Monoisotopic mass376.308990 Da
  • ChemSpider ID11898302

More details:

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

1-(4-Ethyl-1-piperazinyl)-3-[4-(2,4,4-trimethyl-2-pentanyl)phenoxy]-2-propanol [ACD/IUPAC Name]
1-(4-Ethyl-1-piperazinyl)-3-[4-(2,4,4-trimethyl-2-pentanyl)phenoxy]-2-propanol [German] [ACD/IUPAC Name]
1-(4-Éthyl-1-pipérazinyl)-3-[4-(2,4,4-triméthyl-2-pentanyl)phénoxy]-2-propanol [French] [ACD/IUPAC Name]
1-(4-Ethylpiperazin-1-yl)-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol
1-Piperazineethanol, 4-ethyl-α-[[4-(1,1,3,3-tetramethylbutyl)phenoxy]methyl]- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 489.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 249.9±28.7 °C
Index of Refraction: 1.510
Molar Refractivity: 113.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.14
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 15.44
ACD/KOC (pH 5.5): 57.33
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 763.15
ACD/KOC (pH 7.4): 2833.07
Polar Surface Area: 36 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 379.3±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-010  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  5.519
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  268.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-014  atm-m3/mole
   Group Method:   2.62E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.245E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -11.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0805
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5350  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6281  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1750
   Biowin6 (MITI Non-Linear Model):   0.0232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0724
 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):  1.51E-006 Pa (1.13E-008 mm Hg)
  Log Koa (Koawin est  ): 16.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99 
       Octanol/air (Koa) model:  6.92E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.7411 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.535 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.563E+004
      Log Koc:  4.409 

 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 = 2.163 (BCF = 145.6)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.337E+010  hours   (1.807E+009 days)
    Half-Life from Model Lake : 4.731E+011  hours   (1.971E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       4.04e-006       1.07         1000       
   Water     3.51            4.32e+003    1000       
   Soil      90.3            8.64e+003    1000       
   Sediment  6.18            3.89e+004    0          
     Persistence Time: 8.65e+003 hr

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