ChemSpider 2D Image | 2,3-Bis(hydroxyamino)-2,3-dimethylbutane | C6H16N2O2

2,3-Bis(hydroxyamino)-2,3-dimethylbutane

  • Molecular FormulaC6H16N2O2
  • Average mass148.203 Da
  • Monoisotopic mass148.121185 Da
  • ChemSpider ID76138

More details:






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

14384-45-3 [RN]
2,3-Bis(hydroxyamino)-2,3-dimethylbutane
2,3-Butanediamine, N,N'-dihydroxy-2,3-dimethyl-
2,3-Butanediamine, N2,N3-dihydroxy-2,3-dimethyl- [ACD/Index Name]
2,3-Dimethyl-2,3-bis(hydroxyamino)butane
2,3-Dimethyl-2,3-bis(N-hydroxyamino)butane
N,N'-(Tetramethylethylene)bis(hydroxylamine)
N,N'-Dihydroxy-2,3-dimethyl-2,3-butandiamin [German] [ACD/IUPAC Name]
N,N'-Dihydroxy-2,3-dimethyl-2,3-butanediamine [ACD/IUPAC Name]
N,N'-Dihydroxy-2,3-diméthyl-2,3-butanediamine [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02510042 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 274.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 59.6±6.0 kJ/mol
    Flash Point: 123.1±20.7 °C
    Index of Refraction: 1.482
    Molar Refractivity: 40.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.54
    ACD/LogD (pH 5.5): -1.29
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.07
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 22.33
    Polar Surface Area: 65 Å2
    Polarizability: 15.9±0.5 10-24cm3
    Surface Tension: 38.9±3.0 dyne/cm
    Molar Volume: 140.3±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) =  -0.12
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  288.10  (Adapted Stein & Brown method)
        Melting Pt (deg C):  75.05  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.44E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000162 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):  9.866e+004
           log Kow used: -0.12 (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 :   1.29E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.075E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.12  (KowWin est)
      Log Kaw used:  -12.278  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.158
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3091
       Biowin2 (Non-Linear Model)     :   0.0729
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4474  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3270  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4081
       Biowin6 (MITI Non-Linear Model):   0.2938
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1507
     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):  0.0216 Pa (0.000162 mm Hg)
      Log Koa (Koawin est  ): 12.158
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000139 
           Octanol/air (Koa) model:  0.353 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00499 
           Mackay model           :  0.011 
           Octanol/air (Koa) model:  0.966 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 126.6691 E-12 cm3/molecule-sec
          Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.013 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00799 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  500.5
          Log Koc:  2.699 
    
     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: -0.12 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.29E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.525E+010  hours   (2.302E+009 days)
        Half-Life from Model Lake : 6.028E+011  hours   (2.512E+010 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       1.81e-007       2.03         1000       
       Water     45.9            900          1000       
       Soil      54              1.8e+003     1000       
       Sediment  0.0888          8.1e+003     0          
         Persistence Time: 979 hr
    
    
    
    
                        

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