ChemSpider 2D Image | N~2~-Methyl-5-nitro-N~4~-[(2R)-tetrahydro-2-furanylmethyl]-2,4,6-pyrimidinetriamine | C10H16N6O3

N2-Methyl-5-nitro-N4-[(2R)-tetrahydro-2-furanylmethyl]-2,4,6-pyrimidinetriamine

  • Molecular FormulaC10H16N6O3
  • Average mass268.272 Da
  • Monoisotopic mass268.128387 Da
  • ChemSpider ID5846508

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2,4,6-Pyrimidinetriamine, N2-methyl-5-nitro-N4-[[(2R)-tetrahydro-2-furanyl]methyl]- [ACD/Index Name]
N2-Methyl-5-nitro-N4-[(2R)-tetrahydro-2-furanylmethyl]-2,4,6-pyrimidinetriamine [ACD/IUPAC Name]
N2-Méthyl-5-nitro-N4-[(2R)-tétrahydro-2-furanylméthyl]-2,4,6-pyrimidinetriamine [French] [ACD/IUPAC Name]
N2-Methyl-5-nitro-N4-[(2R)-tetrahydro-2-furanylmethyl]-2,4,6-pyrimidintriamin [German] [ACD/IUPAC Name]

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

ZINC05155606 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 558.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 291.8±32.9 °C
Index of Refraction: 1.689
Molar Refractivity: 70.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -1.20
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 2.98
ACD/KOC (pH 5.5): 75.75
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 3.01
ACD/KOC (pH 7.4): 76.53
Polar Surface Area: 131 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 79.7±3.0 dyne/cm
Molar Volume: 184.7±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) =  0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-008  (Modified Grain method)
    Subcooled liquid VP: 1.77E-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):  5689
       log Kow used: 0.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4554.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.33E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.774E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.60  (KowWin est)
  Log Kaw used:  -12.587  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7338
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0232  (months      )
   Biowin4 (Primary Survey Model) :   3.0174  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6237
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8429
 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):  0.000236 Pa (1.77E-006 mm Hg)
  Log Koa (Koawin est  ): 13.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0127 
       Octanol/air (Koa) model:  3.78 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.315 
       Mackay model           :  0.504 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.3699 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.555 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.409 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.26
      Log Koc:  1.583 

 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: 0.60 (estimated)

 Volatilization from Water:
    Henry LC:  6.33E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.515E+011  hours   (6.312E+009 days)
    Half-Life from Model Lake : 1.653E+012  hours   (6.886E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.14e-007       1.11         1000       
   Water     46.8            1.44e+003    1000       
   Soil      53.2            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

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