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ChemSpider 2D Image | Ethyl 4-[3-(4-cyclohexylphenoxy)-2-hydroxypropyl]-1-piperazinecarboxylate | C22H34N2O4

Ethyl 4-[3-(4-cyclohexylphenoxy)-2-hydroxypropyl]-1-piperazinecarboxylate

  • Molecular FormulaC22H34N2O4
  • Average mass390.516 Da
  • Monoisotopic mass390.251862 Da
  • ChemSpider ID3052960

More details:






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

1-Piperazinecarboxylic acid, 4-[3-(4-cyclohexylphenoxy)-2-hydroxypropyl]-, ethyl ester [ACD/Index Name]
4-[3-(4-Cyclohexylphénoxy)-2-hydroxypropyl]-1-pipérazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-[3-(4-cyclohexylphenoxy)-2-hydroxypropyl]-1-piperazinecarboxylate [ACD/IUPAC Name]
Ethyl-4-[3-(4-cyclohexylphenoxy)-2-hydroxypropyl]-1-piperazincarboxylat [German] [ACD/IUPAC Name]

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

IFLab1_004219 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 554.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.9±3.0 kJ/mol
Flash Point: 289.2±30.1 °C
Index of Refraction: 1.544
Molar Refractivity: 108.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 85.37
ACD/KOC (pH 5.5): 557.91
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 345.59
ACD/KOC (pH 7.4): 2258.41
Polar Surface Area: 62 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 344.3±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.17E-012  (Modified Grain method)
    Subcooled liquid VP: 5.77E-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):  15.31
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  301.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.406E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -14.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7812
   Biowin2 (Non-Linear Model)     :   0.5481
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0616  (months      )
   Biowin4 (Primary Survey Model) :   3.3280  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0770
   Biowin6 (MITI Non-Linear Model):   0.0594
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6387
 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):  7.69E-008 Pa (5.77E-010 mm Hg)
  Log Koa (Koawin est  ): 18.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  39 
       Octanol/air (Koa) model:  1.27E+006 
   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 = 175.9329 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.730 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    :  1.186E+004
      Log Koc:  4.074 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.578E-015  L/mol-sec
  Kb Half-Life at pH 8: 8.519E+012  years  
  Kb Half-Life at pH 7: 8.519E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.686 (BCF = 48.58)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.815E+013  hours   (1.173E+012 days)
    Half-Life from Model Lake : 3.071E+014  hours   (1.28E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       4e-007          1.46         1000       
   Water     8.57            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.22            1.3e+004     0          
     Persistence Time: 2.91e+003 hr




                    

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