ChemSpider 2D Image | 5,6-Dimethylfuro[2,3-d]pyrimidin-4-amine | C8H9N3O

5,6-Dimethylfuro[2,3-d]pyrimidin-4-amine

  • Molecular FormulaC8H9N3O
  • Average mass163.177 Da
  • Monoisotopic mass163.074554 Da
  • ChemSpider ID256065

More details:

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

5,6-Dimethylfuro[2,3-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
5,6-Dimethylfuro[2,3-d]pyrimidin-4-amine [ACD/IUPAC Name]
5,6-Diméthylfuro[2,3-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
5117-94-2 [RN]
Furo[2,3-d]pyrimidin-4-amine, 5,6-dimethyl- [ACD/Index Name]
MFCD01002271 [MDL number]
5,6-dimethyl-1H,4H-furo[2,3-d]pyrimidin-4-imine
5,6-Dimethyl-furo[2,3-d]pyrimidin-4-ylamine
51566-63-3 [RN]
MFCD23146311

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

BAS 00448051 [DBID]
MLS000073188 [DBID]
NSC153309 [DBID]
SMR000008922 [DBID]
ZINC00128729 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 335.2±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.8±3.0 kJ/mol
    Flash Point: 156.5±26.5 °C
    Index of Refraction: 1.648
    Molar Refractivity: 46.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.18
    ACD/LogD (pH 5.5): 0.83
    ACD/BCF (pH 5.5): 2.26
    ACD/KOC (pH 5.5): 55.00
    ACD/LogD (pH 7.4): 1.02
    ACD/BCF (pH 7.4): 3.50
    ACD/KOC (pH 7.4): 85.14
    Polar Surface Area: 65 Å2
    Polarizability: 18.4±0.5 10-24cm3
    Surface Tension: 59.5±3.0 dyne/cm
    Molar Volume: 127.6±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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000179  (Modified Grain method)
    Subcooled liquid VP: 0.00111 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):  2467
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2434e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.558E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -8.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5454
   Biowin2 (Non-Linear Model)     :   0.4847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5539  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3669  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1601
   Biowin6 (MITI Non-Linear Model):   0.0643
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2807
 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):  0.148 Pa (0.00111 mm Hg)
  Log Koa (Koawin est  ): 9.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-005 
       Octanol/air (Koa) model:  0.0023 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000732 
       Mackay model           :  0.00162 
       Octanol/air (Koa) model:  0.155 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  488
      Log Koc:  2.688 

 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 = 0.588 (BCF = 3.873)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.13E+006  hours   (2.554E+005 days)
    Half-Life from Model Lake : 6.688E+007  hours   (2.787E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.0013          1.28         1000       
   Water     29.6            900          1000       
   Soil      70.3            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.25e+003 hr

    Click to predict properties on the Chemicalize site


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