ChemSpider 2D Image | 3-[(4-Methyl-1-piperazinyl)carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid | C14H20N2O3

3-[(4-Methyl-1-piperazinyl)carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

  • Molecular FormulaC14H20N2O3
  • Average mass264.320 Da
  • Monoisotopic mass264.147400 Da
  • ChemSpider ID565919

More details:

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

3-[(4-Methyl-1-piperazinyl)carbonyl]bicyclo[2.2.1]hept-5-en-2-carbonsäure [German] [ACD/IUPAC Name]
3-[(4-Methyl-1-piperazinyl)carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid [ACD/IUPAC Name]
3-[(4-methylpiperazin-1-yl)carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
Acide 3-[(4-méthyl-1-pipérazinyl)carbonyl]bicyclo[2.2.1]hept-5-ène-2-carboxylique [French] [ACD/IUPAC Name]
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-[(4-methyl-1-piperazinyl)carbonyl]- [ACD/Index Name]
(1S,2S,4R)-3-(4-methylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
2-(4-methylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-3-carboxylic acid
3-(4-Methyl-piperazine-1-carbonyl)-bicyclo[2.2.1]h
3-(4-methylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
3-(4-Methyl-piperazine-1-carbonyl)-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03650847 [DBID]
MFCD06799412 [DBID]
MLS000031707 [DBID]
SMR000012515 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 470.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 80.2±6.0 kJ/mol
Flash Point: 238.0±28.7 °C
Index of Refraction: 1.581
Molar Refractivity: 68.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.25
ACD/LogD (pH 5.5): -1.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 61 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 206.6±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) =  0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.5E-010  (Modified Grain method)
    Subcooled liquid VP: 6.27E-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):  619.2
       log Kow used: 0.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2411e+005 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 :   1.09E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.089E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.22  (KowWin est)
  Log Kaw used:  -14.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6993
   Biowin2 (Non-Linear Model)     :   0.5907
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6706  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7694  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3099
   Biowin6 (MITI Non-Linear Model):   0.0398
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2888
 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):  8.36E-005 Pa (6.27E-007 mm Hg)
  Log Koa (Koawin est  ): 14.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0359 
       Octanol/air (Koa) model:  91.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.564 
       Mackay model           :  0.742 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 181.4417 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.707 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.653 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  184.3
      Log Koc:  2.266 

 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: 0.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.733E+012  hours   (3.639E+011 days)
    Half-Life from Model Lake : 9.527E+013  hours   (3.97E+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       6.31e-009       0.697        1000       
   Water     45.3            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 987 hr

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