ChemSpider 2D Image | N~3~-(2-Chloro-7H-purin-6-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-beta-alaninamide | C16H15ClN6O3

N3-(2-Chloro-7H-purin-6-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-β-alaninamide

  • Molecular FormulaC16H15ClN6O3
  • Average mass374.782 Da
  • Monoisotopic mass374.089417 Da
  • ChemSpider ID17487874

More details:

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

N3-(2-Chlor-7H-purin-6-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-β-alaninamid [German] [ACD/IUPAC Name]
N3-(2-Chloro-7H-purin-6-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-β-alaninamide [ACD/IUPAC Name]
N3-(2-Chloro-7H-purin-6-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-β-alaninamide [French] [ACD/IUPAC Name]
Propanamide, 3-[(2-chloro-7H-purin-6-yl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)- [ACD/Index Name]
3-[(2-chloro-7H-purin-6-yl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
929834-18-4 [RN]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 735.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 107.4±3.0 kJ/mol
    Flash Point: 398.8±32.9 °C
    Index of Refraction: 1.755
    Molar Refractivity: 96.6±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.26
    ACD/LogD (pH 5.5): 2.18
    ACD/BCF (pH 5.5): 26.95
    ACD/KOC (pH 5.5): 367.79
    ACD/LogD (pH 7.4): 2.18
    ACD/BCF (pH 7.4): 26.85
    ACD/KOC (pH 7.4): 366.48
    Polar Surface Area: 114 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 87.9±3.0 dyne/cm
    Molar Volume: 235.8±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) =  -0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.53E-015  (Modified Grain method)
    Subcooled liquid VP: 2.67E-012 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):  833.7
       log Kow used: -0.69 (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:
       Vinyl/Allyl Ethers
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.088E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.69  (KowWin est)
  Log Kaw used:  -19.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3316
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9578  (months      )
   Biowin4 (Primary Survey Model) :   3.2192  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2597
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4304
 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):  3.56E-010 Pa (2.67E-012 mm Hg)
  Log Koa (Koawin est  ): 19.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.43E+003 
       Octanol/air (Koa) model:  4.56E+006 
   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 = 368.6082 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.892 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   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    :  43.04
      Log Koc:  1.634 

 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: -0.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.214E+018  hours   (1.756E+017 days)
    Half-Life from Model Lake : 4.597E+019  hours   (1.915E+018 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       2.15e-009       0.616        1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement