ChemSpider 2D Image | 6-Phenylfuro[2,3-d]pyrimidin-4-amine | C12H9N3O

6-Phenylfuro[2,3-d]pyrimidin-4-amine

  • Molecular FormulaC12H9N3O
  • Average mass211.219 Da
  • Monoisotopic mass211.074554 Da
  • ChemSpider ID606800

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

18031-97-5 [RN]
6-Phenylfuro[2,3-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
6-Phenylfuro[2,3-d]pyrimidin-4-amine [ACD/IUPAC Name]
6-Phénylfuro[2,3-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
6-phenylfuro[2,3-d]pyrimidin-4-ylamine|6-PHENYLFURO[2,3-D]PYRIMIDIN-4-AMINE
Furo[2,3-d]pyrimidin-4-amine, 6-phenyl- [ACD/Index Name]
MFCD01096907 [MDL number]
6-phenylfurano[2,3-d]pyrimidine-4-ylamine
6-phenylfuro[2,3-d]pyrimidin-4-amine|furo[2,3-d]pyrimidin-4-amine, 6-phenyl-
6-phenylfuro[2,3-d]pyrimidin-4-ylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03312091 [DBID]
EU-0077692 [DBID]
ZINC00071716 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 420.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.4±3.0 kJ/mol
    Flash Point: 207.9±27.3 °C
    Index of Refraction: 1.692
    Molar Refractivity: 61.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.05
    ACD/LogD (pH 5.5): 2.28
    ACD/BCF (pH 5.5): 30.73
    ACD/KOC (pH 5.5): 387.10
    ACD/LogD (pH 7.4): 2.35
    ACD/BCF (pH 7.4): 35.66
    ACD/KOC (pH 7.4): 449.15
    Polar Surface Area: 65 Å2
    Polarizability: 24.3±0.5 10-24cm3
    Surface Tension: 63.4±3.0 dyne/cm
    Molar Volume: 160.4±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) =  2.34
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  388.93  (Adapted Stein & Brown method)
        Melting Pt (deg C):  154.37  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.37E-007  (Modified Grain method)
        Subcooled liquid VP: 1.54E-005 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):  382.6
           log Kow used: 2.34 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  12312 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.71E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.354E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.34  (KowWin est)
      Log Kaw used:  -9.501  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.841
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5413
       Biowin2 (Non-Linear Model)     :   0.4754
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6195  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4395  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0164
       Biowin6 (MITI Non-Linear Model):   0.0188
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1084
     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):  0.00205 Pa (1.54E-005 mm Hg)
      Log Koa (Koawin est  ): 11.841
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00146 
           Octanol/air (Koa) model:  0.17 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0501 
           Mackay model           :  0.105 
           Octanol/air (Koa) model:  0.932 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 203.3873 E-12 cm3/molecule-sec
          Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.631 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0774 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  6744
          Log Koc:  3.829 
    
     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 = 1.103 (BCF = 12.69)
           log Kow used: 2.34 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.71E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.104E+008  hours   (4.598E+006 days)
        Half-Life from Model Lake : 1.204E+009  hours   (5.017E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.71  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.62  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       7.06e-005       1.26         1000       
       Water     17.8            900          1000       
       Soil      82.1            1.8e+003     1000       
       Sediment  0.111           8.1e+003     0          
         Persistence Time: 1.58e+003 hr
    
    
    
    
                        

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