ChemSpider 2D Image | N-(2-Furylmethyl)-9-methyl-9H-purin-6-amine | C11H11N5O

N-(2-Furylmethyl)-9-methyl-9H-purin-6-amine

  • Molecular FormulaC11H11N5O
  • Average mass229.238 Da
  • Monoisotopic mass229.096359 Da
  • ChemSpider ID191814

More details:

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

9H-Purin-6-amine, N-(2-furanylmethyl)-9-methyl- [ACD/Index Name]
N-(2-Furylmethyl)-9-methyl-9H-purin-6-amin [German] [ACD/IUPAC Name]
N-(2-Furylmethyl)-9-methyl-9H-purin-6-amine [ACD/IUPAC Name]
N-(2-Furylméthyl)-9-méthyl-9H-purin-6-amine [French] [ACD/IUPAC Name]
n-(2-furylmethyl)-n-(9-methyl-9h-purin-6-yl)amine
5401-70-7 [RN]
N-(2-FURYLMETHYL)-9-METHYL-PURIN-6-AMINE
N-(furan-2-ylmethyl)-9-methylpurin-6-amine
N-[(Furan-2-yl)methyl]-9-methyl-9H-purin-6-amine

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

AO-343/41780906 [DBID]
NSC4953 [DBID]
ZINC00382974 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 435.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.2±3.0 kJ/mol
    Flash Point: 217.4±31.5 °C
    Index of Refraction: 1.720
    Molar Refractivity: 63.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.95
    ACD/LogD (pH 5.5): 1.58
    ACD/BCF (pH 5.5): 9.36
    ACD/KOC (pH 5.5): 171.87
    ACD/LogD (pH 7.4): 1.59
    ACD/BCF (pH 7.4): 9.48
    ACD/KOC (pH 7.4): 174.13
    Polar Surface Area: 69 Å2
    Polarizability: 25.0±0.5 10-24cm3
    Surface Tension: 57.7±7.0 dyne/cm
    Molar Volume: 159.4±7.0 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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-007  (Modified Grain method)
    Subcooled liquid VP: 3.78E-006 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):  3225
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4063e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.057E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -10.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.115
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4047
   Biowin2 (Non-Linear Model)     :   0.1040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5576  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4086  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1417
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0058
 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):  0.000504 Pa (3.78E-006 mm Hg)
  Log Koa (Koawin est  ): 12.115
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00595 
       Octanol/air (Koa) model:  0.32 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.177 
       Mackay model           :  0.323 
       Octanol/air (Koa) model:  0.962 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 309.4586 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.886 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.25 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1013
      Log Koc:  3.006 

 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 = 0.183 (BCF = 1.523)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.345E+009  hours   (1.394E+008 days)
    Half-Life from Model Lake : 3.649E+010  hours   (1.521E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       4.26e-006       0.829        1000       
   Water     38.8            900          1000       
   Soil      61.2            1.8e+003     1000       
   Sediment  0.0849          8.1e+003     0          
     Persistence Time: 1.08e+003 hr

    Click to predict properties on the Chemicalize site


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