ChemSpider 2D Image | N~2~-(3-Methoxypropyl)-N~4~-methyl-5-nitro-2,4,6-pyrimidinetriamine | C9H16N6O3

N2-(3-Methoxypropyl)-N4-methyl-5-nitro-2,4,6-pyrimidinetriamine

  • Molecular FormulaC9H16N6O3
  • Average mass256.262 Da
  • Monoisotopic mass256.128387 Da
  • ChemSpider ID3312781

More details:

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

2,4,6-Pyrimidinetriamine, N2-(3-methoxypropyl)-N4-methyl-5-nitro- [ACD/Index Name]
N2-(3-Methoxypropyl)-N4-methyl-5-nitro-2,4,6-pyrimidinetriamine [ACD/IUPAC Name]
N2-(3-Méthoxypropyl)-N4-méthyl-5-nitro-2,4,6-pyrimidinetriamine [French] [ACD/IUPAC Name]
N2-(3-Methoxypropyl)-N4-methyl-5-nitro-2,4,6-pyrimidintriamin [German] [ACD/IUPAC Name]
2-N-(3-methoxypropyl)-4-N-methyl-5-nitropyrimidine-2,4,6-triamine
682776-62-1 [RN]
N-(3-Methoxy-propyl)-N'-methyl-5-nitro-pyrimidine-2,4,6-triamine
N2-(3-methoxypropyl)-N4-methyl-5-nitropyrimidine-2,4,6-triamine
N2-(3-methoxypropyl)-N4-methyl-5-nitropyrimidine-2,4,6-triamine

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

ZINC04140227 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 515.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.7±3.0 kJ/mol
    Flash Point: 265.5±32.9 °C
    Index of Refraction: 1.658
    Molar Refractivity: 68.1±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 4
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: -0.81
    ACD/LogD (pH 5.5): 0.65
    ACD/BCF (pH 5.5): 1.82
    ACD/KOC (pH 5.5): 53.29
    ACD/LogD (pH 7.4): 0.65
    ACD/BCF (pH 7.4): 1.84
    ACD/KOC (pH 7.4): 53.76
    Polar Surface Area: 131 Å2
    Polarizability: 27.0±0.5 10-24cm3
    Surface Tension: 69.6±3.0 dyne/cm
    Molar Volume: 184.8±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) =  0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-007  (Modified Grain method)
    Subcooled liquid VP: 5E-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):  1.211e+004
       log Kow used: 0.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5811.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.58E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.399E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.30  (KowWin est)
  Log Kaw used:  -11.455  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7281
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0497  (months      )
   Biowin4 (Primary Survey Model) :   3.0347  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5604
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5499
 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):  0.000667 Pa (5E-006 mm Hg)
  Log Koa (Koawin est  ): 11.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0045 
       Octanol/air (Koa) model:  0.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.14 
       Mackay model           :  0.265 
       Octanol/air (Koa) model:  0.918 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.8071 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.573 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.202 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.3
      Log Koc:  1.308 

 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: 0.30 (estimated)

 Volatilization from Water:
    Henry LC:  8.58E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.092E+010  hours   (4.552E+008 days)
    Half-Life from Model Lake : 1.192E+011  hours   (4.965E+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       1.18e-006       1.15         1000       
   Water     48.1            1.44e+003    1000       
   Soil      51.8            2.88e+003    1000       
   Sediment  0.0953          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement