ChemSpider 2D Image | 12-(2-Furyl)-2-phenyl-12H-chromeno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-9-ol | C22H14N4O3

12-(2-Furyl)-2-phenyl-12H-chromeno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-9-ol

  • Molecular FormulaC22H14N4O3
  • Average mass382.372 Da
  • Monoisotopic mass382.106598 Da
  • ChemSpider ID4081490

More details:

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

12-(2-Furyl)-2-phenyl-12H-chromeno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-9-ol [ACD/IUPAC Name]
12-(2-Furyl)-2-phenyl-12H-chromeno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-9-ol [German] [ACD/IUPAC Name]
12-(2-Furyl)-2-phényl-12H-chroméno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-9-ol [French] [ACD/IUPAC Name]
12H-[1]Benzopyrano[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-9-ol, 12-(2-furanyl)-2-phenyl- [ACD/Index Name]
11-Furan-2-yl-2-phenyl-11H-6-oxa-1,3,3a,5-tetraaza-cyclopenta[a]anthracen-8-ol
12-(furan-2-yl)-2-phenyl-12H-chromeno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-9-ol
902043-46-3 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.782
    Molar Refractivity: 105.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.19
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 247.35
    ACD/KOC (pH 5.5): 1797.12
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 224.71
    ACD/KOC (pH 7.4): 1632.67
    Polar Surface Area: 86 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 65.3±7.0 dyne/cm
    Molar Volume: 250.6±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98E-013  (Modified Grain method)
    Subcooled liquid VP: 6.62E-011 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):  2.785
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  98.815 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.384E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -12.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8094
   Biowin2 (Non-Linear Model)     :   0.5712
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4325  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3406  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2584
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1247
 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):  8.83E-009 Pa (6.62E-011 mm Hg)
  Log Koa (Koawin est  ): 16.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  340 
       Octanol/air (Koa) model:  2.77E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.2874 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.094 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.39E+008
      Log Koc:  8.143 

 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 = 1.662 (BCF = 45.95)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.49E+011  hours   (1.871E+010 days)
    Half-Life from Model Lake : 4.898E+012  hours   (2.041E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       0.000419        2.19         1000       
   Water     12.6            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.336           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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