ChemSpider 2D Image | Methyl 2-(1-piperazinyl)benzoate | C12H16N2O2

Methyl 2-(1-piperazinyl)benzoate

  • Molecular FormulaC12H16N2O2
  • Average mass220.268 Da
  • Monoisotopic mass220.121185 Da
  • ChemSpider ID9108211

More details:






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

2-(1-Pipérazinyl)benzoate de méthyle [French] [ACD/IUPAC Name]
2-Piperazin-1-yl-benzoic acid methyl ester
Benzoic acid, 2-(1-piperazinyl)-, methyl ester [ACD/Index Name]
Methyl 2-(1-piperazinyl)benzoate [ACD/IUPAC Name]
METHYL 2-(PIPERAZIN-1-YL)BENZOATE
Methyl-2-(1-piperazinyl)benzoat [German] [ACD/IUPAC Name]
[159974-63-7]
159974-63-7 [RN]
2-(1-piperazinyl)-benzoic acid methyl ester
2-piperazin-1-ylbenzoic acid methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

      Not Available Novochemy [NC-41466]
    • Safety:

      20/21/36/37/39 Novochemy [NC-41466]
      36/37/47 Novochemy [NC-41466]
      GHS02; GHS07; GHS18 Novochemy [NC-41466]
      H332; H403 Novochemy [NC-41466]
      P332+P313; P305+P351+P338 Novochemy [NC-41466]
      R52/53 Novochemy [NC-41466]
      Warning Novochemy [NC-41466]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 368.3±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.5±3.0 kJ/mol
Flash Point: 176.6±23.7 °C
Index of Refraction: 1.542
Molar Refractivity: 61.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.09
ACD/LogD (pH 5.5): -1.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.43
Polar Surface Area: 42 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 195.6±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00031 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):  1620
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54004 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 :   7.30E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.888E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -8.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7654
   Biowin2 (Non-Linear Model)     :   0.9452
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6222  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5142  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4612
   Biowin6 (MITI Non-Linear Model):   0.2563
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8310
 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):  0.0413 Pa (0.00031 mm Hg)
  Log Koa (Koawin est  ): 11.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.26E-005 
       Octanol/air (Koa) model:  0.0442 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00261 
       Mackay model           :  0.00577 
       Octanol/air (Koa) model:  0.779 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.0384 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.839 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00419 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  159.2
      Log Koc:  2.202 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.404 (BCF = 25.38)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  7.3E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.19E+007  hours   (4.96E+005 days)
    Half-Life from Model Lake : 1.299E+008  hours   (5.411E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       0.000576        1.68         1000       
   Water     14.2            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.182           8.1e+003     0          
     Persistence Time: 1.71e+003 hr




                    

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