ChemSpider 2D Image | N-(Tetrahydro-2-furanylmethyl)-7H-purin-6-amine | C10H13N5O

N-(Tetrahydro-2-furanylmethyl)-7H-purin-6-amine

  • Molecular FormulaC10H13N5O
  • Average mass219.243 Da
  • Monoisotopic mass219.112015 Da
  • ChemSpider ID2490694

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

7H-Purin-6-amine, N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
N-(Tetrahydro-2-furanylmethyl)-7H-purin-6-amin [German] [ACD/IUPAC Name]
N-(Tetrahydro-2-furanylmethyl)-7H-purin-6-amine [ACD/IUPAC Name]
N-(Tétrahydro-2-furanylméthyl)-7H-purin-6-amine [French] [ACD/IUPAC Name]
N-(Tetrahydrofuran-2-ylmethyl)-9H-purin-6-amine
(9H-Purin-6-yl)-(tetrahydro-furan-2-ylmethyl)-amine
(oxolan-2-ylmethyl)purin-6-ylamine
36412-37-0 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL455531/
N-(9H-purin-6-yl)-N-(tetrahydro-2-furanylmethyl)amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-770/42745248 [DBID]
IFLab1_002319 [DBID]
MLS000086551 [DBID]
MLS000101213 [DBID]
SMR000015969 [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: 547.4±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.7±3.0 kJ/mol
    Flash Point: 284.8±24.6 °C
    Index of Refraction: 1.698
    Molar Refractivity: 60.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.34
    ACD/LogD (pH 5.5): 1.22
    ACD/BCF (pH 5.5): 4.95
    ACD/KOC (pH 5.5): 108.99
    ACD/LogD (pH 7.4): 1.22
    ACD/BCF (pH 7.4): 5.01
    ACD/KOC (pH 7.4): 110.24
    Polar Surface Area: 76 Å2
    Polarizability: 24.0±0.5 10-24cm3
    Surface Tension: 80.2±3.0 dyne/cm
    Molar Volume: 156.8±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) =  0.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-008  (Modified Grain method)
    Subcooled liquid VP: 7.3E-007 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):  866.2
       log Kow used: 0.34 (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:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.062E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.34  (KowWin est)
  Log Kaw used:  -14.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0621
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5710  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4133  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0411
   Biowin6 (MITI Non-Linear Model):   0.0201
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1844
 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):  9.73E-005 Pa (7.3E-007 mm Hg)
  Log Koa (Koawin est  ): 14.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0308 
       Octanol/air (Koa) model:  56.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.527 
       Mackay model           :  0.711 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.1051 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.558 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.619 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  33.33
      Log Koc:  1.523 

 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: 0.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.705E+012  hours   (1.544E+011 days)
    Half-Life from Model Lake : 4.042E+013  hours   (1.684E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       8.09e-009       1.12         1000       
   Water     45              900          1000       
   Soil      54.9            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 992 hr

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