ChemSpider 2D Image | MFCD06659350 | C18H26N2O5

MFCD06659350

  • Molecular FormulaC18H26N2O5
  • Average mass350.409 Da
  • Monoisotopic mass350.184174 Da
  • ChemSpider ID2042957

More details:

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

(3-Methoxyphenyl)(4-{[(2-methyl-2-propanyl)oxy]carbonyl}-1-piperazinyl)acetic acid [ACD/IUPAC Name]
(3-Methoxyphenyl)(4-{[(2-methyl-2-propanyl)oxy]carbonyl}-1-piperazinyl)essigsäure [German] [ACD/IUPAC Name]
(4-(TERT-BUTOXYCARBONYL)-1-PIPERAZINYL)(3-METHOXYPHENYL)ACETIC ACID
1-Piperazineacetic acid, 4-[(1,1-dimethylethoxy)carbonyl]-α-(3-methoxyphenyl)- [ACD/Index Name]
2-(4-Boc-piperazinyl)-2-(3-methoxy-phenyl)acetic acid
2-{4-[(TERT-BUTOXY)CARBONYL]PIPERAZIN-1-YL}-2-(3-METHOXYPHENYL)ACETIC ACID
868151-10-4 [RN]
Acide (3-méthoxyphényl)(4-{[(2-méthyl-2-propanyl)oxy]carbonyl}-1-pipérazinyl)acétique [French] [ACD/IUPAC Name]
MFCD06659350
[4-(tert-Butoxycarbonyl)piperazin-1-yl](3-methoxyphenyl)acetic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 469.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.2±3.0 kJ/mol
    Flash Point: 238.0±28.7 °C
    Index of Refraction: 1.551
    Molar Refractivity: 92.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.59
    ACD/LogD (pH 5.5): 0.46
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.64
    ACD/LogD (pH 7.4): -0.70
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 79 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 289.9±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) =  0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-012  (Modified Grain method)
    Subcooled liquid VP: 5.17E-009 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):  1.546
       log Kow used: 0.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  108.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.18E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.484E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.26  (KowWin est)
  Log Kaw used:  -14.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.686
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4757
   Biowin2 (Non-Linear Model)     :   0.1179
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2176  (months      )
   Biowin4 (Primary Survey Model) :   3.5570  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0890
   Biowin6 (MITI Non-Linear Model):   0.0327
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3552
 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):  6.89E-007 Pa (5.17E-009 mm Hg)
  Log Koa (Koawin est  ): 14.686
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.35 
       Octanol/air (Koa) model:  119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.7009 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.739 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  643.9
      Log Koc:  2.809 

 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: 0.26 (estimated)

 Volatilization from Water:
    Henry LC:  9.18E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.194E+013  hours   (4.975E+011 days)
    Half-Life from Model Lake : 1.302E+014  hours   (5.427E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.41e-007       1.48         1000       
   Water     48.2            1.44e+003    1000       
   Soil      51.7            2.88e+003    1000       
   Sediment  0.0954          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


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