Found 718 results

Search term: MF = 'C_{21}H_{16}N_{2}O'
ChemSpider 2D Image | 6-Methoxy-2,3-diphenylquinoxaline | C21H16N2O

6-Methoxy-2,3-diphenylquinoxaline

  • Molecular FormulaC21H16N2O
  • Average mass312.365 Da
  • Monoisotopic mass312.126251 Da
  • ChemSpider ID545881

More details:

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

6-Methoxy-2,3-diphenylchinoxalin [German] [ACD/IUPAC Name]
6-Methoxy-2,3-diphenylquinoxaline [ACD/IUPAC Name]
6-Methoxy-2,3-diphenyl-quinoxaline
6-Méthoxy-2,3-diphénylquinoxaline [French] [ACD/IUPAC Name]
Quinoxaline, 6-methoxy-2,3-diphenyl- [ACD/Index Name]
2,3-diphenyl-6-quinoxalinyl methyl ether
26832-42-8 [RN]
AC1LCFTJ
AGN-PC-0JU1SE
MolPort-001-014-344
More...

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

AK-918/36805014 [DBID]
BAS 00085025 [DBID]
ZINC00055214 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 448.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 147.6±17.0 °C
Index of Refraction: 1.647
Molar Refractivity: 96.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 4.87
ACD/BCF (pH 5.5): 2953.07
ACD/KOC (pH 5.5): 10607.59
ACD/LogD (pH 7.4): 4.87
ACD/BCF (pH 7.4): 2953.08
ACD/KOC (pH 7.4): 10607.62
Polar Surface Area: 35 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 264.6±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.32E-010  (Modified Grain method)
    Subcooled liquid VP: 5.39E-008 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):  0.958
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25132 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.94E-011  atm-m3/mole
   Group Method:   3.30E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.711E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -8.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9869
   Biowin2 (Non-Linear Model)     :   0.9881
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4948  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4840  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0853
   Biowin6 (MITI Non-Linear Model):   0.0269
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1303
 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):  7.19E-006 Pa (5.39E-008 mm Hg)
  Log Koa (Koawin est  ): 13.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.417 
       Octanol/air (Koa) model:  3.24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.938 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.2709 E-12 cm3/molecule-sec
      Half-Life =     0.700 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.405 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.065E+005
      Log Koc:  5.315 

 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 = 2.938 (BCF = 867.6)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  9.94E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.041E+007  hours   (4.338E+005 days)
    Half-Life from Model Lake : 1.136E+008  hours   (4.732E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       0.0145          16.8         1000       
   Water     9.42            900          1000       
   Soil      78.7            1.8e+003     1000       
   Sediment  11.9            8.1e+003     0          
     Persistence Time: 2.04e+003 hr

Click to predict properties on the Chemicalize site


Advertisement