ChemSpider 2D Image | 2,2-Dimethyl-1,4-piperazinediol | C6H14N2O2

2,2-Dimethyl-1,4-piperazinediol

  • Molecular FormulaC6H14N2O2
  • Average mass146.188 Da
  • Monoisotopic mass146.105530 Da
  • ChemSpider ID576072

More details:






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

1,4-DIHYDROXY-2,2-DIMETHYLPIPERAZINE
118176-37-7 [RN]
2,2-Dimethyl-1,4-piperazindiol [German] [ACD/IUPAC Name]
2,2-Dimethyl-1,4-piperazinediol [ACD/IUPAC Name]
2,2-Diméthyl-1,4-pipérazinediol [French] [ACD/IUPAC Name]
2,2-dimethylpiperazine-1,4-diol
Piperazine, 1,4-dihydroxy-2,2-dimethyl- [ACD/Index Name]
118-61-6 [RN]
2,2-dimethyl-1,4-bis(oxidanyl)piperazine
2,2-Dimethyl-piperazine-1,4-diol
More...

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

CCRIS 4693 [DBID]
MLS000036509 [DBID]
SMR000038071 [DBID]
ZINC04325649 [DBID]
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-32428]
    • Safety:

      20/21/22 Novochemy [NC-32428]
      20/21/36/37/39 Novochemy [NC-32428]
      GHS07; GHS09 Novochemy [NC-32428]
      H304; H403 Novochemy [NC-32428]
      Irritant SynQuest 4H47-1-07
      P332+P313; P305+P351+P338 Novochemy [NC-32428]
      R22 Novochemy [NC-32428]
      Warning Novochemy [NC-32428]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 269.7±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 55.9±6.0 kJ/mol
Flash Point: 144.2±20.4 °C
Index of Refraction: 1.542
Molar Refractivity: 38.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -2.12
ACD/LogD (pH 5.5): -1.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.27
ACD/LogD (pH 7.4): -1.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.37
Polar Surface Area: 47 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 121.0±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) =  -1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.48E-008  (Modified Grain method)
    Subcooled liquid VP: 5.81E-007 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):  7.351e+005
       log Kow used: -1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.434E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.14  (KowWin est)
  Log Kaw used:  -12.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.055
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4940
   Biowin2 (Non-Linear Model)     :   0.3121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6640  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4834  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4048
   Biowin6 (MITI Non-Linear Model):   0.3665
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0173
 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):  7.75E-005 Pa (5.81E-007 mm Hg)
  Log Koa (Koawin est  ): 11.055
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0387 
       Octanol/air (Koa) model:  0.0279 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.583 
       Mackay model           :  0.756 
       Octanol/air (Koa) model:  0.69 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.3866 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.781 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.67 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  339.6
      Log Koc:  2.531 

 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: -1.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.538E+010  hours   (1.891E+009 days)
    Half-Life from Model Lake :  4.95E+011  hours   (2.063E+010 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       5.65e-007       1.56         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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