ChemSpider 2D Image | 7-(2H-Naphtho[1,2-d]triazol-2-yl)-3-phenyl-2-benzopyrone | C25H15N3O2

7-(2H-Naphtho[1,2-d]triazol-2-yl)-3-phenyl-2-benzopyrone

  • Molecular FormulaC25H15N3O2
  • Average mass389.405 Da
  • Monoisotopic mass389.116425 Da
  • ChemSpider ID550124

More details:






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

7-(2H-Naphtho[1,2-d]triazol-2-yl)-3-phenyl-2-benzopyrone
222-067-7 [EINECS]
2H-1-Benzopyran-2-one, 7-(2H-naphtho[1,2-d]-1,2,3-triazol-2-yl)-3-phenyl- [ACD/Index Name]
2H-1-Benzopyran-2-one, 7-(2H-naphtho[1,2-d]triazol-2-yl)-3-phenyl-
3333-62-8 [RN]
7-(2H-naphtho(1,2-d)triazol-2-yl)-3-phenylcoumarin
7-(2H-Naphtho[1,2-d][1,2,3]triazol-2-yl)-3-phenyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-(2H-Naphtho[1,2-d][1,2,3]triazol-2-yl)-3-phenyl-2H-chromen-2-one [ACD/IUPAC Name]
7-(2H-Naphtho[1,2-d]triazol-2-yl)-3-phenyl-2H-1-benzopyran-2-one
7-(2H-Naphto[1,2-d][1,2,3]triazol-2-yl)-3-phényl-2H-chromén-2-one [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

719IIE6H4M [DBID]
BAS 00112068 [DBID]
UNII:719IIE6H4M [DBID]
UNII-719IIE6H4M [DBID]
ZINC02066760 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 661.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.3±3.0 kJ/mol
Flash Point: 353.6±34.3 °C
Index of Refraction: 1.730
Molar Refractivity: 114.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.12
ACD/LogD (pH 5.5): 5.74
ACD/BCF (pH 5.5): 13675.99
ACD/KOC (pH 5.5): 31776.54
ACD/LogD (pH 7.4): 5.74
ACD/BCF (pH 7.4): 13676.09
ACD/KOC (pH 7.4): 31776.79
Polar Surface Area: 57 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 56.7±7.0 dyne/cm
Molar Volume: 287.7±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.32E-014  (Modified Grain method)
    Subcooled liquid VP: 2.84E-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):  0.006883
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017537 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.705E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -12.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8644
   Biowin2 (Non-Linear Model)     :   0.9664
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5008  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5198  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0186
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1834
 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):  3.79E-009 Pa (2.84E-011 mm Hg)
  Log Koa (Koawin est  ): 18.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  792 
       Octanol/air (Koa) model:  4.9E+005 
   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 =  37.5326 E-12 cm3/molecule-sec
      Half-Life =     0.285 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.420 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   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    :  1.453E+007
      Log Koc:  7.162 

 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 = 3.451 (BCF = 2824)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.838E+011  hours   (1.599E+010 days)
    Half-Life from Model Lake : 4.187E+012  hours   (1.745E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       0.000875        0.941        1000       
   Water     6.12            900          1000       
   Soil      62.3            1.8e+003     1000       
   Sediment  31.6            8.1e+003     0          
     Persistence Time: 2.58e+003 hr




                    

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