ChemSpider 2D Image | N-[2-(4-Morpholinyl)ethyl]-N~3~-7H-purin-6-yl-beta-alaninamide | C14H21N7O2

N-[2-(4-Morpholinyl)ethyl]-N3-7H-purin-6-yl-β-alaninamide

  • Molecular FormulaC14H21N7O2
  • Average mass319.362 Da
  • Monoisotopic mass319.175659 Da
  • ChemSpider ID21369243

More details:

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

N-[2-(4-Morpholinyl)ethyl]-N3-7H-purin-6-yl-β-alaninamid [German] [ACD/IUPAC Name]
N-[2-(4-Morpholinyl)ethyl]-N3-7H-purin-6-yl-β-alaninamide [ACD/IUPAC Name]
N-[2-(4-Morpholinyl)éthyl]-N3-7H-purin-6-yl-β-alaninamide [French] [ACD/IUPAC Name]
Propanamide, N-[2-(4-morpholinyl)ethyl]-3-(7H-purin-6-ylamino)- [ACD/Index Name]
1010920-66-7 [RN]
N-(2-morpholin-4-ylethyl)-3-(7H-purin-6-ylamino)propanamide
N-(2-Morpholin-4-yl-ethyl)-3-(7H-purin-6-ylamino)-propionamide
N-[2-(morpholin-4-yl)ethyl]-N3-7H-purin-6-yl-β-alaninamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 731.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 106.7±3.0 kJ/mol
    Flash Point: 395.9±32.9 °C
    Index of Refraction: 1.646
    Molar Refractivity: 86.2±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: -1.24
    ACD/LogD (pH 5.5): -1.35
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.22
    ACD/LogD (pH 7.4): -0.20
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 16.99
    Polar Surface Area: 108 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 73.7±3.0 dyne/cm
    Molar Volume: 237.5±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) =  -1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-013  (Modified Grain method)
    Subcooled liquid VP: 5.9E-011 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):  1.963e+004
       log Kow used: -1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.297E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.91  (KowWin est)
  Log Kaw used:  -22.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.990
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0193
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0408  (months      )
   Biowin4 (Primary Survey Model) :   3.1863  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0594
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9087
 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):  7.87E-009 Pa (5.9E-011 mm Hg)
  Log Koa (Koawin est  ): 20.990
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  381 
       Octanol/air (Koa) model:  2.4E+008 
   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 = 396.4510 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.425 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    :  104.6
      Log Koc:  2.019 

 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: -1.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.397E+021  hours   (1.415E+020 days)
    Half-Life from Model Lake : 3.706E+022  hours   (1.544E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       9.71e-014       0.648        1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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