ChemSpider 2D Image | N,N'-bis-(3-Hydroxypropyl)-homopiperazine | C11H24N2O2

N,N'-bis-(3-Hydroxypropyl)-homopiperazine

  • Molecular FormulaC11H24N2O2
  • Average mass216.320 Da
  • Monoisotopic mass216.183777 Da
  • ChemSpider ID79680

More details:






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

19970-80-0 [RN]
1H-1,4-Diazepine-1,4(5H)-dipropanol, tetrahydro- [ACD/Index Name]
243-445-8 [EINECS]
3,3'-(1,4-Diazepan-1,4-diyl)di(1-propanol) [German] [ACD/IUPAC Name]
3,3'-(1,4-Diazepane-1,4-diyl)di(1-propanol) [ACD/IUPAC Name]
3,3'-(1,4-Diazépane-1,4-diyl)di(1-propanol) [French] [ACD/IUPAC Name]
N,N'-bis-(3-Hydroxypropyl)-homopiperazine
tetrahydro-1H-1,4-diazepine-1,4(5H)-dipropanol
3,3'-(1,4-DIAZEPANE-1,4-DIYL)DIPROPAN-1-OL
3-[4-(3-hydroxypropyl)-1,4-diazepan-1-yl]propan-1-ol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 360.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 70.2±6.0 kJ/mol
    Flash Point: 176.6±26.5 °C
    Index of Refraction: 1.496
    Molar Refractivity: 61.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: -1.54
    ACD/LogD (pH 5.5): -4.10
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.79
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 47 Å2
    Polarizability: 24.3±0.5 10-24cm3
    Surface Tension: 40.3±3.0 dyne/cm
    Molar Volume: 209.5±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) =  -0.44
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  353.61  (Adapted Stein & Brown method)
        Melting Pt (deg C):  123.26  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.06E-007  (Modified Grain method)
        Subcooled liquid VP: 1.95E-006 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):  8.784e+005
           log Kow used: -0.44 (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 :   5.84E-014  atm-m3/mole
       Group Method:   2.50E-018  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  6.675E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.44  (KowWin est)
      Log Kaw used:  -11.622  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.182
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5515
       Biowin2 (Non-Linear Model)     :   0.0934
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5315  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2185  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6163
       Biowin6 (MITI Non-Linear Model):   0.5913
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.4922
     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):  0.00026 Pa (1.95E-006 mm Hg)
      Log Koa (Koawin est  ): 11.182
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0115 
           Octanol/air (Koa) model:  0.0373 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.294 
           Mackay model           :  0.48 
           Octanol/air (Koa) model:  0.749 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 208.6650 E-12 cm3/molecule-sec
          Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.615 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.387 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  10
          Log Koc:  1.000 
    
     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: -0.44 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.84E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.475E+010  hours   (6.144E+008 days)
        Half-Life from Model Lake : 1.609E+011  hours   (6.702E+009 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       1.2e-006        1.23         1000       
       Water     46.2            900          1000       
       Soil      53.7            1.8e+003     1000       
       Sediment  0.089           8.1e+003     0          
         Persistence Time: 976 hr
    
    
    
    
                        

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