ChemSpider 2D Image | 5-[(4-Methyl-1-piperazinyl)methyl]-2-furoic acid | C11H16N2O3

5-[(4-Methyl-1-piperazinyl)methyl]-2-furoic acid

  • Molecular FormulaC11H16N2O3
  • Average mass224.256 Da
  • Monoisotopic mass224.116089 Da
  • ChemSpider ID4283706

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

2-Furancarboxylic acid, 5-[(4-methyl-1-piperazinyl)methyl]- [ACD/Index Name]
5-((4-methylpiperazin-1-yl)methyl)furan-2-carboxylic acid
5-(4-methylpiperazin-1-ylmethyl)-furan-2-carboxylic acid
5-[(4-Methyl-1-piperazinyl)methyl]-2-furoesäure [German] [ACD/IUPAC Name]
5-[(4-Methyl-1-piperazinyl)methyl]-2-furoic acid [ACD/IUPAC Name]
5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxylic acid
865470-86-6 [RN]
Acide 5-[(4-méthyl-1-pipérazinyl)méthyl]-2-furoïque [French] [ACD/IUPAC Name]
[865470-86-6] [RN]
5-(4-METHYL PIPERAZIN-1-YL-METHYL)FURAN-2-CARBOXYLIC ACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 11099057 [DBID]
MFCD08144739 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 362.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.2±3.0 kJ/mol
    Flash Point: 173.0±27.9 °C
    Index of Refraction: 1.557
    Molar Refractivity: 58.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.66
    ACD/LogD (pH 5.5): -2.09
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.26
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 57 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 182.2±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) =  0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.39E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000106 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):  1.692e+004
       log Kow used: 0.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.289E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.33  (KowWin est)
  Log Kaw used:  -12.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4071
   Biowin2 (Non-Linear Model)     :   0.0998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2819  (weeks-months)
   Biowin4 (Primary Survey Model) :   2.9559  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2923
   Biowin6 (MITI Non-Linear Model):   0.1089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8059
 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):  0.0141 Pa (0.000106 mm Hg)
  Log Koa (Koawin est  ): 12.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000212 
       Octanol/air (Koa) model:  0.746 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00761 
       Mackay model           :  0.0167 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.4699 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.577 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  156.2
      Log Koc:  2.194 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.098E+010  hours   (2.124E+009 days)
    Half-Life from Model Lake : 5.561E+011  hours   (2.317E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       2.39e-007       1.15         1000       
   Water     45              900          1000       
   Soil      54.9            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 992 hr

    Click to predict properties on the Chemicalize site


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