ChemSpider 2D Image | 4-(4-Methylpiperazin-1-yl)benzoic acid | C12H16N2O2

4-(4-Methylpiperazin-1-yl)benzoic acid

  • Molecular FormulaC12H16N2O2
  • Average mass220.268 Da
  • Monoisotopic mass220.121185 Da
  • ChemSpider ID643653

More details:

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

354813-15-3 [RN]
4-(4-Methyl-1-piperazinyl)benzoesäure [German] [ACD/IUPAC Name]
4-(4-Methyl-1-piperazinyl)benzoic acid
4-(4-Methylpiperazin-1-yl)benzoic acid [ACD/IUPAC Name]
4-(4-Methylpiperazino)benzoic acid
630-102-6 [EINECS]
86620-62-4 [RN]
9851842 [Beilstein]
Acide 4-(4-méthyl-1-pipérazinyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-(4-methyl-1-piperazinyl)- [ACD/Index Name]
More...

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

BAS 03424494 [DBID]
CCRIS 4693 [DBID]
SDCCGMLS-0066014.P001 [DBID]
ZINC00158905 [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: 393.9±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 192.1±26.5 °C
Index of Refraction: 1.580
Molar Refractivity: 61.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.48
ACD/LogD (pH 5.5): -0.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 44 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 185.3±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-006  (Modified Grain method)
    Subcooled liquid VP: 6.62E-005 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):  1373
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18577 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 :   5.00E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.668E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -10.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4090
   Biowin2 (Non-Linear Model)     :   0.1050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2907  (weeks-months)
   Biowin4 (Primary Survey Model) :   2.9617  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3763
   Biowin6 (MITI Non-Linear Model):   0.1650
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9894
 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):  0.00883 Pa (6.62E-005 mm Hg)
  Log Koa (Koawin est  ): 12.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00034 
       Octanol/air (Koa) model:  0.524 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0121 
       Mackay model           :  0.0265 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.7859 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.779 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0193 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.46
      Log Koc:  1.550 

 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: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  5E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.738E+009  hours   (7.241E+007 days)
    Half-Life from Model Lake : 1.896E+010  hours   (7.899E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       5.55e-006       1.56         1000       
   Water     30.1            900          1000       
   Soil      69.8            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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