ChemSpider 2D Image | N-(2-Furylmethyl)-2-(4-morpholinyl)-5-nitro-4,6-pyrimidinediamine | C13H16N6O4

N-(2-Furylmethyl)-2-(4-morpholinyl)-5-nitro-4,6-pyrimidinediamine

  • Molecular FormulaC13H16N6O4
  • Average mass320.304 Da
  • Monoisotopic mass320.123291 Da
  • ChemSpider ID4281691

More details:

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

4,6-Pyrimidinediamine, N4-(2-furanylmethyl)-2-(4-morpholinyl)-5-nitro- [ACD/Index Name]
N-(2-Furylmethyl)-2-(4-morpholinyl)-5-nitro-4,6-pyrimidindiamin [German] [ACD/IUPAC Name]
N-(2-Furylmethyl)-2-(4-morpholinyl)-5-nitro-4,6-pyrimidinediamine [ACD/IUPAC Name]
N-(2-Furylméthyl)-2-(4-morpholinyl)-5-nitro-4,6-pyrimidinediamine [French] [ACD/IUPAC Name]
N-(2-Furylmethyl)-2-(morpholin-4-yl)-5-nitropyrimidine-4,6-diamine
(6-amino-2-morpholin-4-yl-5-nitropyrimidin-4-yl)(2-furylmethyl)amine
4-N-(furan-2-ylmethyl)-2-morpholin-4-yl-5-nitropyrimidine-4,6-diamine
5279-01-6 [RN]
672934-84-8 [RN]
N-(2-FURYLMETHYL)-2-MORPHOLIN-4-YL-5-NITRO-PYRIMIDINE-4,6-DIAMINE
More...

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

ZINC05156989 [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: 606.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.1±3.0 kJ/mol
    Flash Point: 320.4±34.3 °C
    Index of Refraction: 1.677
    Molar Refractivity: 81.4±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 3.43
    ACD/LogD (pH 5.5): 2.58
    ACD/BCF (pH 5.5): 53.71
    ACD/KOC (pH 5.5): 600.41
    ACD/LogD (pH 7.4): 2.59
    ACD/BCF (pH 7.4): 54.38
    ACD/KOC (pH 7.4): 607.92
    Polar Surface Area: 135 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 83.0±3.0 dyne/cm
    Molar Volume: 216.3±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-009  (Modified Grain method)
    Subcooled liquid VP: 1.09E-007 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):  1253
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1184.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.045E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -11.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7301
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7884  (months      )
   Biowin4 (Primary Survey Model) :   2.7627  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7793
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0394
 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):  1.45E-005 Pa (1.09E-007 mm Hg)
  Log Koa (Koawin est  ): 12.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.206 
       Octanol/air (Koa) model:  1.33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.882 
       Mackay model           :  0.943 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 283.5052 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.164 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.912 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  347
      Log Koc:  2.540 

 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 = 0.086 (BCF = 1.219)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  4.71E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.225E+010  hours   (9.27E+008 days)
    Half-Life from Model Lake : 2.427E+011  hours   (1.011E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       5.86e-006       0.906        1000       
   Water     43              1.44e+003    1000       
   Soil      56.9            2.88e+003    1000       
   Sediment  0.0924          1.3e+004     0          
     Persistence Time: 1.29e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement