ChemSpider 2D Image | trans-2,5-Dimethylpiperazine | C6H14N2

trans-2,5-Dimethylpiperazine

  • Molecular FormulaC6H14N2
  • Average mass114.189 Da
  • Monoisotopic mass114.115700 Da
  • ChemSpider ID191400

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,5S)-2,5-Dimethylpiperazin [German] [ACD/IUPAC Name]
(2R,5S)-2,5-Dimethylpiperazine [ACD/IUPAC Name]
(2R,5S)-2,5-Diméthylpipérazine [French] [ACD/IUPAC Name]
203-409-4 [EINECS]
2815-34-1 [RN]
MFCD00070516 [MDL number]
Piperazine, 2,5-dimethyl-, (2R,5S)- [ACD/Index Name]
PIPERAZINE, 2,5-DIMETHYL-, TRANS-
trans-2,5-Dimethylpiperazine
(2S,5R)-2,5-Dimethylpiperazine
More...

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

CCRIS 4693 [DBID]
D179604_ALDRICH [DBID]
NSC3708 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 165.9±8.0 °C at 760 mmHg
Vapour Pressure: 1.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.2±3.0 kJ/mol
Flash Point: 58.3±0.0 °C
Index of Refraction: 1.413
Molar Refractivity: 34.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.19
ACD/LogD (pH 5.5): -3.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 24 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 23.4±3.0 dyne/cm
Molar Volume: 138.5±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) =  0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  193.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.276  (Modified Grain method)
    MP  (exp database):  114 deg C
    BP  (exp database):  162 deg C
    VP  (exp database):  2.65E+00 mm Hg at 25 deg C
    Subcooled liquid VP: 20.1 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.986e+005
       log Kow used: 0.04 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.5e+005 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  350000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.88E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.153E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.04  (KowWin est)
  Log Kaw used:  -6.800  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0008
   Biowin2 (Non-Linear Model)     :   0.9736
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9957  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7695  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5042
   Biowin6 (MITI Non-Linear Model):   0.2522
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8704
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.68E+003 Pa (20.1 mm Hg)
  Log Koa (Koawin est  ): 6.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E-009 
       Octanol/air (Koa) model:  1.7E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.04E-008 
       Mackay model           :  8.96E-008 
       Octanol/air (Koa) model:  0.000136 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.0859 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.668 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.5E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  138.3
      Log Koc:  2.141 

 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: 0.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.612E+005  hours   (6719 days)
    Half-Life from Model Lake : 1.759E+006  hours   (7.33E+004 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       0.0605          1.34         1000       
   Water     41.3            360          1000       
   Soil      58.6            720          1000       
   Sediment  0.0762          3.24e+003    0          
     Persistence Time: 478 hr

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