ChemSpider 2D Image | 2-(2-{[4-Amino-6-(4-benzyl-1-piperidinyl)-5-nitro-2-pyrimidinyl]amino}ethoxy)ethanol | C20H28N6O4

2-(2-{[4-Amino-6-(4-benzyl-1-piperidinyl)-5-nitro-2-pyrimidinyl]amino}ethoxy)ethanol

  • Molecular FormulaC20H28N6O4
  • Average mass416.474 Da
  • Monoisotopic mass416.217194 Da
  • ChemSpider ID2646074

More details:

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

2-(2-{[4-Amino-6-(4-benzyl-1-piperidinyl)-5-nitro-2-pyrimidinyl]amino}ethoxy)ethanol [ACD/IUPAC Name]
2-(2-{[4-Amino-6-(4-benzyl-1-piperidinyl)-5-nitro-2-pyrimidinyl]amino}ethoxy)ethanol [German] [ACD/IUPAC Name]
2-(2-{[4-Amino-6-(4-benzyl-1-pipéridinyl)-5-nitro-2-pyrimidinyl]amino}éthoxy)éthanol [French] [ACD/IUPAC Name]
2-(2-{[4-amino-6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-2-yl]amino}ethoxy)ethanol
Ethanol, 2-[2-[[4-amino-5-nitro-6-[4-(phenylmethyl)-1-piperidinyl]-2-pyrimidinyl]amino]ethoxy]- [ACD/Index Name]
2-[2-({4-amino-5-nitro-6-[4-benzylpiperidyl]pyrimidin-2-yl}amino)ethoxy]ethan-1-ol
2-[2-[[4-amino-6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-2-yl]amino]ethoxy]ethanol
2-{2-[4-Amino-6-(4-benzyl-piperidin-1-yl)-5-nitro-pyrimidin-2-ylamino]-ethoxy}-ethanol
674332-31-1 [RN]

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

ZINC05164688 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 686.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 105.7±3.0 kJ/mol
    Flash Point: 369.1±34.3 °C
    Index of Refraction: 1.648
    Molar Refractivity: 114.0±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 4
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 3.04
    ACD/LogD (pH 5.5): 3.01
    ACD/BCF (pH 5.5): 111.40
    ACD/KOC (pH 5.5): 979.70
    ACD/LogD (pH 7.4): 3.07
    ACD/BCF (pH 7.4): 126.26
    ACD/KOC (pH 7.4): 1110.44
    Polar Surface Area: 142 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 72.0±3.0 dyne/cm
    Molar Volume: 313.4±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) =  -0.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  750.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  329.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-022  (Modified Grain method)
    Subcooled liquid VP: 3.25E-019 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):  5853
       log Kow used: -0.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  590.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-030  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.079E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.46  (KowWin est)
  Log Kaw used:  -27.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1298
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8503  (months      )
   Biowin4 (Primary Survey Model) :   2.7967  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5024
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0740
 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):  4.33E-017 Pa (3.25E-019 mm Hg)
  Log Koa (Koawin est  ): 27.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.92E+010 
       Octanol/air (Koa) model:  5.07E+014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 277.5313 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.749 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    :  3002
      Log Koc:  3.477 

 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: -0.46 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.911E+026  hours   (1.213E+025 days)
    Half-Life from Model Lake : 3.175E+027  hours   (1.323E+026 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       3.61e-010       0.925        1000       
   Water     49.2            1.44e+003    1000       
   Soil      50.7            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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