ChemSpider 2D Image | PIPERAZINE-2,2,3,3,5,5,6,6-D8 | C4H2D8N2

PIPERAZINE-2,2,3,3,5,5,6,6-D8

  • Molecular FormulaC4H2D8N2
  • Average mass94.185 Da
  • Monoisotopic mass94.134613 Da
  • ChemSpider ID17340680

  • Non-standard isotope - Non-standard isotope

More details:

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

(2,2,3,3,5,5,6,6-2H8)Piperazin [German] [ACD/IUPAC Name]
(2,2,3,3,5,5,6,6-2H8)Piperazine [ACD/IUPAC Name]
(2,2,3,3,5,5,6,6-2H8)Pipérazine [French] [ACD/IUPAC Name]
134628-42-5 [RN]
Piperazine-2,2,3,3,5,5,6,6-d8 [ACD/Index Name]
PIPERAZINE-2,2,3,3,5,5,6,6-D8
(2,2,3,3,5,5,6,6-²H?)piperazine
2,2,3,3,5,5,6,6-octadeuteriopiperazine
Diethylenediamine, 1,4-Diazacyclohexane
MFCD06658863
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 149.3±8.0 °C at 760 mmHg
    Vapour Pressure: 4.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 38.6±3.0 kJ/mol
    Flash Point: 49.7±10.2 °C
    Index of Refraction: 1.424
    Molar Refractivity: 25.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -1.17
    ACD/LogD (pH 5.5): -4.18
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.05
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 24 Å2
    Polarizability: 10.0±0.5 10-24cm3
    Surface Tension: 27.6±3.0 dyne/cm
    Molar Volume: 98.5±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) =  -0.80
    Log Kow (Exper. database match) =  -1.50
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  163.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.712  (Modified Grain method)
    MP  (exp database):  106 deg C
    BP  (exp database):  146 deg C
    VP  (exp database):  1.60E-01 mm Hg at 20 deg C
    Subcooled liquid VP: 1.01 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.50 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-009  atm-m3/mole
   Group Method:   9.30E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.070E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.50  (exp database)
  Log Kaw used:  -7.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0142
   Biowin2 (Non-Linear Model)     :   0.9821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0577  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8100  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6014
   Biowin6 (MITI Non-Linear Model):   0.6025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7106
 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):  135 Pa (1.01 mm Hg)
  Log Koa (Koawin est  ): 5.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-008 
       Octanol/air (Koa) model:  8.63E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.05E-007 
       Mackay model           :  1.78E-006 
       Octanol/air (Koa) model:  6.9E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.7361 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.761 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.29E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.71
      Log Koc:  1.722 

 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: -1.50 (expkow database)

 Volatilization from Water:
    Henry LC:  9.3E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.843E+006  hours   (2.435E+005 days)
    Half-Life from Model Lake : 6.374E+007  hours   (2.656E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.00217         1.52         1000       
   Water     39.1            360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0715          3.24e+003    0          
     Persistence Time: 575 hr

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