ChemSpider 2D Image | N-(5,6-Diphenylfuro[2,3-d]pyrimidin-4-yl)glycine | C20H15N3O3

N-(5,6-Diphenylfuro[2,3-d]pyrimidin-4-yl)glycine

  • Molecular FormulaC20H15N3O3
  • Average mass345.351 Da
  • Monoisotopic mass345.111328 Da
  • ChemSpider ID741517

More details:






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

Glycine, N-(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)- [ACD/Index Name]
N-(5,6-Diphenylfuro[2,3-d]pyrimidin-4-yl)glycin [German] [ACD/IUPAC Name]
N-(5,6-Diphenylfuro[2,3-d]pyrimidin-4-yl)glycine [ACD/IUPAC Name]
N-(5,6-Diphénylfuro[2,3-d]pyrimidin-4-yl)glycine [French] [ACD/IUPAC Name]
({5,6-diphenylfuro[2,3-d]pyrimidin-4-yl}amino)acetic acid
(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)glycine
(5,6-Diphenyl-furo[2,3-d]pyrimidin-4-ylamino)-acetic acid
2-({5,6-diphenylfuro[2,3-d]pyrimidin-4-yl}amino)acetic acid
2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]acetic acid
2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)azaniumyl]acetate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 587.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 92.3±3.0 kJ/mol
    Flash Point: 309.4±30.1 °C
    Index of Refraction: 1.695
    Molar Refractivity: 97.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.21
    ACD/LogD (pH 5.5): 1.04
    ACD/BCF (pH 5.5): 1.08
    ACD/KOC (pH 5.5): 8.66
    ACD/LogD (pH 7.4): -0.33
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 88 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 64.8±3.0 dyne/cm
    Molar Volume: 253.9±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) =  3.91
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  560.32  (Adapted Stein & Brown method)
        Melting Pt (deg C):  240.78  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.66E-012  (Modified Grain method)
        Subcooled liquid VP: 7.9E-010 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):  7.547
           log Kow used: 3.91 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  334.4 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.93E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.204E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.91  (KowWin est)
      Log Kaw used:  -14.103  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.013
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6782
       Biowin2 (Non-Linear Model)     :   0.6080
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7096  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6364  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1520
       Biowin6 (MITI Non-Linear Model):   0.0031
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1577
     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):  1.05E-007 Pa (7.9E-010 mm Hg)
      Log Koa (Koawin est  ): 18.013
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  28.5 
           Octanol/air (Koa) model:  2.53E+005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 213.8094 E-12 cm3/molecule-sec
          Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.600 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3.594E+004
          Log Koc:  4.556 
    
     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: 3.91 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.93E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.638E+012  hours   (2.349E+011 days)
        Half-Life from Model Lake :  6.15E+013  hours   (2.563E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:              26.13  percent
        Total biodegradation:        0.29  percent
        Total sludge adsorption:    25.84  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       2.53e-006       1.2          1000       
       Water     11.1            900          1000       
       Soil      86.8            1.8e+003     1000       
       Sediment  2.11            8.1e+003     0          
         Persistence Time: 1.88e+003 hr
    
    
    
    
                        

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