ChemSpider 2D Image | 7-(2-Furylmethyl)-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine | C13H14N4O

7-(2-Furylmethyl)-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

  • Molecular FormulaC13H14N4O
  • Average mass242.277 Da
  • Monoisotopic mass242.116760 Da
  • ChemSpider ID4143462

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

103026-12-6 [RN]
7-(2-Furanylmethyl)-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
7-(2-Furylmethyl)-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
7-(2-Furylmethyl)-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine [ACD/IUPAC Name]
7-(2-Furylméthyl)-5,6-diméthyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
7-(furan-2-ylmethyl)-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
7H-Pyrrolo[2,3-d]pyrimidin-4-amine, 7-(2-furanylmethyl)-5,6-dimethyl- [ACD/Index Name]
MFCD06655548 [MDL number]
7-(2-Furanylmethyl)-5,6-dimethyl-7H-pyrrolo<2,3-d>pyrimidin-4-amin
7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03888754 [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: 478.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.3±3.0 kJ/mol
    Flash Point: 243.4±28.7 °C
    Index of Refraction: 1.686
    Molar Refractivity: 67.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.66
    ACD/LogD (pH 5.5): 1.41
    ACD/BCF (pH 5.5): 4.14
    ACD/KOC (pH 5.5): 51.52
    ACD/LogD (pH 7.4): 2.33
    ACD/BCF (pH 7.4): 33.68
    ACD/KOC (pH 7.4): 419.56
    Polar Surface Area: 70 Å2
    Polarizability: 26.9±0.5 10-24cm3
    Surface Tension: 51.4±7.0 dyne/cm
    Molar Volume: 178.1±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-007  (Modified Grain method)
    Subcooled liquid VP: 8.15E-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):  103.2
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9214.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.866E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -10.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.648
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5078
   Biowin2 (Non-Linear Model)     :   0.2342
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3791  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2527  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1062
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5743
 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):  0.00109 Pa (8.15E-006 mm Hg)
  Log Koa (Koawin est  ): 13.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00276 
       Octanol/air (Koa) model:  10.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0907 
       Mackay model           :  0.181 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 301.8424 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.514 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.136 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.882E+004
      Log Koc:  4.275 

 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 = 1.467 (BCF = 29.28)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.567E+009  hours   (1.07E+008 days)
    Half-Life from Model Lake :   2.8E+010  hours   (1.167E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       3.13e-006       0.851        1000       
   Water     13.7            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.207           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

    Click to predict properties on the Chemicalize site


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