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ChemSpider 2D Image | tert-butyl 4-[2-hydroxy-2-(4-methoxyphenyl)ethyl]piperazine-1-carboxylate | C18H28N2O4

tert-butyl 4-[2-hydroxy-2-(4-methoxyphenyl)ethyl]piperazine-1-carboxylate

  • Molecular FormulaC18H28N2O4
  • Average mass336.426 Da
  • Monoisotopic mass336.204895 Da
  • ChemSpider ID2052268

More details:






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

1-Piperazinecarboxylic acid, 4-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 4-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-piperazinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-piperazincarboxylat
2-Methyl-2-propanyl-4-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-piperazincarboxylat [German] [ACD/IUPAC Name]
4-[2-Hydroxy-2-(4-méthoxyphényl)éthyl]-1-pipérazinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
tert-butyl 4-[2-hydroxy-2-(4-methoxyphenyl)ethyl]piperazine-1-carboxylate
4-[2-Hydroxy-2-(4-methoxy-phenyl)-ethyl]-
4-[2-hydroxy-2-(4-methoxy-phenyl)-ethyl]- piperazine-1-carboxylic acid tert-butyl ester
4-[2-Hydroxy-2-(4-methoxy-phenyl)-ethyl]-piperazine-
4-[2-HYDROXY-2-(4-METHOXY-PHENYL)-ETHYL]-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 469.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.1±3.0 kJ/mol
Flash Point: 237.6±28.7 °C
Index of Refraction: 1.536
Molar Refractivity: 92.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 11.03
ACD/KOC (pH 5.5): 135.51
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 37.83
ACD/KOC (pH 7.4): 464.64
Polar Surface Area: 62 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 296.3±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-009  (Modified Grain method)
    Subcooled liquid VP: 4.53E-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):  2079
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13482 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.981E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -14.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5684
   Biowin2 (Non-Linear Model)     :   0.2076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0439  (months      )
   Biowin4 (Primary Survey Model) :   3.3211  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1600
   Biowin6 (MITI Non-Linear Model):   0.0638
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3832
 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):  6.04E-006 Pa (4.53E-008 mm Hg)
  Log Koa (Koawin est  ): 16.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.497 
       Octanol/air (Koa) model:  1.35E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.947 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.6849 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.835 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  650.7
      Log Koc:  2.813 

 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 = 0.060 (BCF = 1.148)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  3E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.58E+013  hours   (1.492E+012 days)
    Half-Life from Model Lake : 3.905E+014  hours   (1.627E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       5.68e-009       1.67         1000       
   Water     27              1.44e+003    1000       
   Soil      72.9            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.74e+003 hr




                    

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