ChemSpider 2D Image | 1,5-Dimethyl-N-nitro-1,4,5,6-tetrahydro-1,3,5-triazin-2-amine | C5H11N5O2

1,5-Dimethyl-N-nitro-1,4,5,6-tetrahydro-1,3,5-triazin-2-amine

  • Molecular FormulaC5H11N5O2
  • Average mass173.173 Da
  • Monoisotopic mass173.091278 Da
  • ChemSpider ID4334790

More details:

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

1,3,5-Triazin-2-amine, 1,4,5,6-tetrahydro-1,5-dimethyl-N-nitro- [ACD/Index Name]
1,5-Dimethyl-N-nitro-1,4,5,6-tetrahydro-1,3,5-triazin-2-amin [German] [ACD/IUPAC Name]
1,5-Dimethyl-N-nitro-1,4,5,6-tetrahydro-1,3,5-triazin-2-amine [ACD/IUPAC Name]
1,5-Diméthyl-N-nitro-1,4,5,6-tétrahydro-1,3,5-triazin-2-amine [French] [ACD/IUPAC Name]
(Z)-N-(1,5-Dimethyl-1,3,5-triazinan-2-ylidene)nitramide
[136516-16-0] [RN]
1,5-dimethyl-2-nitroiminohexahydro-1,3,5-triazine
1,5-dimethyl-N-nitro-1,3,5-triazinan-2-imine
136516-16-0 [RN]
MFCD00468671 [MDL number]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 271.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.0±3.0 kJ/mol
    Flash Point: 117.9±30.1 °C
    Index of Refraction: 1.629
    Molar Refractivity: 42.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -1.13
    ACD/LogD (pH 5.5): -0.95
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.20
    ACD/LogD (pH 7.4): -0.95
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.27
    Polar Surface Area: 77 Å2
    Polarizability: 16.8±0.5 10-24cm3
    Surface Tension: 59.4±7.0 dyne/cm
    Molar Volume: 119.1±7.0 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) =  -5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.73E-011  (Modified Grain method)
    Subcooled liquid VP: 5.25E-009 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):  1e+006
       log Kow used: -5.24 (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
       Triazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.26E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.230E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.24  (KowWin est)
  Log Kaw used:  -17.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.427
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0651
   Biowin2 (Non-Linear Model)     :   0.0071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1743  (months      )
   Biowin4 (Primary Survey Model) :   3.3269  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0644
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0756
 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):  7E-007 Pa (5.25E-009 mm Hg)
  Log Koa (Koawin est  ): 12.427
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29 
       Octanol/air (Koa) model:  0.656 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 286.9975 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.833 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  534.1
      Log Koc:  2.728 

 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: -5.24 (estimated)

 Volatilization from Water:
    Henry LC:  5.26E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.469E+016  hours   (6.121E+014 days)
    Half-Life from Model Lake : 1.603E+017  hours   (6.677E+015 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       1.32e-010       0.894        1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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