ChemSpider 2D Image | 1-(m-Tolyl)piperazine | C11H16N2

1-(m-Tolyl)piperazine

  • Molecular FormulaC11H16N2
  • Average mass176.258 Da
  • Monoisotopic mass176.131348 Da
  • ChemSpider ID74980

More details:

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

1-(3-Methylphenyl)piperazin [German] [ACD/IUPAC Name]
1-(3-Methylphenyl)piperazine [ACD/IUPAC Name]
1-(3-Méthylphényl)pipérazine [French] [ACD/IUPAC Name]
1-(m-Tolyl)piperazine
255-251-0 [EINECS]
41186-03-2 [RN]
Piperazine, 1-(3-methylphenyl)- [ACD/Index Name]
(3-methylphenyl)piperazine
[41186-03-2] [RN]
1- piperazine
More...

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

140376 [DBID]
MFCD00040734 [DBID]
CCRIS 4693 [DBID]
Maybridge4_000089 [DBID]
MFCD00035284 [DBID]
NCIOpen2_003566 [DBID]
NSC150848 [DBID]
NSC184825 [DBID]
NSC71662 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 321.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.3±3.0 kJ/mol
Flash Point: 154.0±15.5 °C
Index of Refraction: 1.540
Molar Refractivity: 54.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): -1.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.10
Polar Surface Area: 15 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 174.0±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000957  (Modified Grain method)
    Subcooled liquid VP: 0.00347 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):  9568
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68865 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.320E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -6.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6669
   Biowin2 (Non-Linear Model)     :   0.4925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5044  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2802  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2895
   Biowin6 (MITI Non-Linear Model):   0.1242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2950
 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):  0.463 Pa (0.00347 mm Hg)
  Log Koa (Koawin est  ): 8.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.48E-006 
       Octanol/air (Koa) model:  5.92E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000234 
       Mackay model           :  0.000518 
       Octanol/air (Koa) model:  0.00471 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 305.8721 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.178 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000376 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  538.9
      Log Koc:  2.732 

 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 = 0.910 (BCF = 8.137)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.219E+004  hours   (2591 days)
    Half-Life from Model Lake : 6.785E+005  hours   (2.827E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       0.0339          0.839        1000       
   Water     26.8            900          1000       
   Soil      73.1            1.8e+003     1000       
   Sediment  0.115           8.1e+003     0          
     Persistence Time: 962 hr

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