ChemSpider 2D Image | 2-{[4-(tert-butoxycarbonyl)piperazino]carbonyl}benzoic acid | C17H22N2O5

2-{[4-(tert-butoxycarbonyl)piperazino]carbonyl}benzoic acid

  • Molecular FormulaC17H22N2O5
  • Average mass334.367 Da
  • Monoisotopic mass334.152863 Da
  • ChemSpider ID2075078

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

1-Piperazinecarboxylic acid, 4-(2-carboxybenzoyl)-, 1-(1,1-dimethylethyl) ester [ACD/Index Name]
2-[(4-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1-piperazinyl)carbonyl]benzoesäure [German] [ACD/IUPAC Name]
2-[(4-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1-piperazinyl)carbonyl]benzoic acid [ACD/IUPAC Name]
2-{[4-(tert-butoxycarbonyl)piperazino]carbonyl}benzoic acid
Acide 2-[(4-{[(2-méthyl-2-propanyl)oxy]carbonyl}-1-pipérazinyl)carbonyl]benzoïque [French] [ACD/IUPAC Name]
1-PIPERAZINECARBOXYLICACID, 4-(2-CARBOXYBENZOYL)-, 1-(1,1-DIMETHYLETHYL) ESTER
1-Piperazinecarboxylicacid,4-(2-carboxybenzoyl)-,1-(1,1-dimethylethyl)ester
2-([4-(TERT-BUTOXYCARBONYL)PIPERAZINO]CARBONYL)BENZOIC ACID
2-([4-(TERT-BUTOXYCARBONYL)PIPERAZINO]CARBONYL)BENZOICACID
2-({4-[(tert-butoxy)carbonyl]piperazin-1-yl}carbonyl)benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge4_000323 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 519.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 267.8±28.7 °C
Index of Refraction: 1.569
Molar Refractivity: 87.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.19
ACD/LogD (pH 5.5): 0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.92
ACD/LogD (pH 7.4): -1.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 87 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 265.3±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-009  (Modified Grain method)
    Subcooled liquid VP: 1.08E-007 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):  371.5
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1785.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.753E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -13.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.846
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8710
   Biowin2 (Non-Linear Model)     :   0.9347
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2351  (months      )
   Biowin4 (Primary Survey Model) :   3.6187  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3581
   Biowin6 (MITI Non-Linear Model):   0.1834
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9009
 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):  1.44E-005 Pa (1.08E-007 mm Hg)
  Log Koa (Koawin est  ): 14.846
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.208 
       Octanol/air (Koa) model:  172 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.883 
       Mackay model           :  0.943 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.8594 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.799 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.913 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  125.6
      Log Koc:  2.099 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.848E+011  hours   (3.687E+010 days)
    Half-Life from Model Lake : 9.652E+012  hours   (4.022E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       1.3e-007        5.6          1000       
   Water     33.7            1.44e+003    1000       
   Soil      66.2            2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.52e+003 hr




                    

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