ChemSpider 2D Image | 2-(4-Benzyl-1-piperidinyl)-5-nitro-N-(tetrahydro-2-furanylmethyl)-4,6-pyrimidinediamine | C21H28N6O3

2-(4-Benzyl-1-piperidinyl)-5-nitro-N-(tetrahydro-2-furanylmethyl)-4,6-pyrimidinediamine

  • Molecular FormulaC21H28N6O3
  • Average mass412.485 Da
  • Monoisotopic mass412.222290 Da
  • ChemSpider ID2766200

More details:

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

2-(4-Benzyl-1-piperidinyl)-5-nitro-N-(tetrahydro-2-furanylmethyl)-4,6-pyrimidindiamin [German] [ACD/IUPAC Name]
2-(4-Benzyl-1-piperidinyl)-5-nitro-N-(tetrahydro-2-furanylmethyl)-4,6-pyrimidinediamine [ACD/IUPAC Name]
2-(4-Benzyl-1-pipéridinyl)-5-nitro-N-(tétrahydro-2-furanylméthyl)-4,6-pyrimidinediamine [French] [ACD/IUPAC Name]
4,6-Pyrimidinediamine, 5-nitro-2-[4-(phenylmethyl)-1-piperidinyl]-N4-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
{6-amino-5-nitro-2-[4-benzylpiperidyl]pyrimidin-4-yl}(oxolan-2-ylmethyl)amine
2-(4-benzylpiperidin-1-yl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
2-(4-benzylpiperidin-1-yl)-5-nitro-N-(tetrahydrofuran-2-ylmethyl)pyrimidine-4,6-diamine
2-(4-Benzyl-piperidin-1-yl)-5-nitro-N-(tetrahydro-furan-2-ylmethyl)-pyrimidine-4,6-diamine
573930-70-8 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 669.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.4±3.0 kJ/mol
    Flash Point: 358.9±34.3 °C
    Index of Refraction: 1.648
    Molar Refractivity: 114.9±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.11
    ACD/LogD (pH 5.5): 5.01
    ACD/BCF (pH 5.5): 3773.34
    ACD/KOC (pH 5.5): 12523.64
    ACD/LogD (pH 7.4): 5.03
    ACD/BCF (pH 7.4): 3898.61
    ACD/KOC (pH 7.4): 12939.42
    Polar Surface Area: 122 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 67.3±3.0 dyne/cm
    Molar Volume: 315.8±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-012  (Modified Grain method)
    Subcooled liquid VP: 5.41E-010 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):  0.2801
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36176 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.476E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -12.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5912
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5318  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5661  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9036
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3817
 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):  7.21E-008 Pa (5.41E-010 mm Hg)
  Log Koa (Koawin est  ): 16.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  41.6 
       Octanol/air (Koa) model:  1.83E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 259.0581 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.727 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.368E+004
      Log Koc:  4.374 

 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 = 2.872 (BCF = 744)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.316E+010  hours   (3.465E+009 days)
    Half-Life from Model Lake : 9.071E+011  hours   (3.78E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       5.91e-005       0.991        1000       
   Water     3.43            4.32e+003    1000       
   Soil      89.3            8.64e+003    1000       
   Sediment  7.3             3.89e+004    0          
     Persistence Time: 8.73e+003 hr

    Click to predict properties on the Chemicalize site


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