ChemSpider 2D Image | 2-Methyl-2-propanyl 4-(3-hydroxy-2-phenylpropyl)-1-piperazinecarboxylate | C18H28N2O3

2-Methyl-2-propanyl 4-(3-hydroxy-2-phenylpropyl)-1-piperazinecarboxylate

  • Molecular FormulaC18H28N2O3
  • Average mass320.427 Da
  • Monoisotopic mass320.209991 Da
  • ChemSpider ID13796085

More details:






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

1-Piperazinecarboxylic acid, 4-(3-hydroxy-2-phenylpropyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 4-(3-hydroxy-2-phenylpropyl)-1-piperazinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-(3-hydroxy-2-phenylpropyl)-1-piperazincarboxylat [German] [ACD/IUPAC Name]
4-(3-Hydroxy-2-phénylpropyl)-1-pipérazinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
189298-13-3 [RN]
'189298-13-3
4-(3-Hydroxy-2-phenylpropyl)piperazine-1-carboxylic acid tert-butyl ester
4-(3-Hydroxy-2-phenyl-propyl)-piperazine-1-carboxylic acid tert-butyl ester
4-(3-Hydroxy-2-phenyl-propyl)piperazine-1-carboxylic acid tert-Butyl ester
GW779439X
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-34305]
    • Safety:

      20/21/22 Novochemy [NC-34305]
      20/21/36/37/39 Novochemy [NC-34305]
      GHS07; GHS09 Novochemy [NC-34305]
      H332; H403 Novochemy [NC-34305]
      P301+P310; P337+P313 Novochemy [NC-34305]
      R52/53 Novochemy [NC-34305]
      Warning Novochemy [NC-34305]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 446.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 223.9±28.7 °C
Index of Refraction: 1.538
Molar Refractivity: 90.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 4.90
ACD/KOC (pH 5.5): 61.87
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 32.82
ACD/KOC (pH 7.4): 414.46
Polar Surface Area: 53 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 288.8±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-009  (Modified Grain method)
    Subcooled liquid VP: 7.97E-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):  1156
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7924.3 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 :   6.74E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.193E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -13.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6268
   Biowin2 (Non-Linear Model)     :   0.2721
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0846  (months      )
   Biowin4 (Primary Survey Model) :   3.2034  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0696
   Biowin6 (MITI Non-Linear Model):   0.0467
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4474
 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):  1.06E-005 Pa (7.97E-008 mm Hg)
  Log Koa (Koawin est  ): 15.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.282 
       Octanol/air (Koa) model:  1.55E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.911 
       Mackay model           :  0.958 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.2081 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.986 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.934 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1766
      Log Koc:  3.247 

 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 = 0.376 (BCF = 2.376)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.555E+012  hours   (6.479E+010 days)
    Half-Life from Model Lake : 1.696E+013  hours   (7.068E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       5.9e-008        1.97         1000       
   Water     18.5            1.44e+003    1000       
   Soil      81.4            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 2.13e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement