ChemSpider 2D Image | N,N'-Di-tert-butyl-6-hydrazino-1,3,5-triazine-2,4-diamine | C11H23N7

N,N'-Di-tert-butyl-6-hydrazino-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC11H23N7
  • Average mass253.347 Da
  • Monoisotopic mass253.201492 Da
  • ChemSpider ID654805

More details:

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

1,3,5-Triazine-2,4-diamine, N2,N4-bis(1,1-dimethylethyl)-6-hydrazinyl- [ACD/Index Name]
6-Hydrazino-N,N'-bis(2-methyl-2-propanyl)-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
6-Hydrazino-N,N'-bis(2-methyl-2-propanyl)-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
6-Hydrazino-N,N'-bis(2-méthyl-2-propanyl)-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
N,N'-Di-tert-butyl-6-hydrazino-1,3,5-triazine-2,4-diamine
N2,N4-ditert-butyl-6-hydrazinyl-1,3,5-triazine-2,4-diamine
2-N,4-N-ditert-butyl-6-hydrazinyl-1,3,5-triazine-2,4-diamine
306315-55-9 [RN]
MFCD00633043 [MDL number]
N,N'-Di-tert-butyl-6-hydrazino-[1,3,5]triazine-2,4-diamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00209779 [DBID]
MLS000558692 [DBID]
SMR000174061 [DBID]
ZINC00195763 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 420.5±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.4±3.0 kJ/mol
    Flash Point: 208.1±24.0 °C
    Index of Refraction: 1.629
    Molar Refractivity: 76.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 5
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 0.38
    ACD/LogD (pH 5.5): 0.08
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.45
    ACD/LogD (pH 7.4): 1.31
    ACD/BCF (pH 7.4): 5.50
    ACD/KOC (pH 7.4): 109.95
    Polar Surface Area: 101 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 55.9±3.0 dyne/cm
    Molar Volume: 213.8±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-006  (Modified Grain method)
    Subcooled liquid VP: 4.84E-005 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):  45.77
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  159.76 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Triazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.835E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -12.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1989
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6993  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9011  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4754
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9437
 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):  0.00645 Pa (4.84E-005 mm Hg)
  Log Koa (Koawin est  ): 15.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000465 
       Octanol/air (Koa) model:  415 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0165 
       Mackay model           :  0.0359 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6633 E-12 cm3/molecule-sec
      Half-Life =     6.431 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    77.167 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0262 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1402
      Log Koc:  3.147 

 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 = 1.410 (BCF = 25.68)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.459E+010  hours   (1.858E+009 days)
    Half-Life from Model Lake : 4.864E+011  hours   (2.027E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       4.2e-008        154          1000       
   Water     5.95            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  0.255           3.89e+004    0          
     Persistence Time: 6.92e+003 hr

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