ChemSpider 2D Image | 7,10,12-Trimethyl-6H-[1,3]oxazolo[4,5-g]pyrido[4,3-b]carbazol-10-ium | C19H16N3O

7,10,12-Trimethyl-6H-[1,3]oxazolo[4,5-g]pyrido[4,3-b]carbazol-10-ium

  • Molecular FormulaC19H16N3O
  • Average mass302.349 Da
  • Monoisotopic mass302.128784 Da
  • ChemSpider ID111150

  • Charge - Charge

More details:

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

6H-Oxazolo[4,5-g]pyrido[4,3-b]carbazolium, 7,10,12-trimethyl- [ACD/Index Name]
7,10,12-Trimethyl-6H-[1,3]oxazolo[4,5-g]pyrido[4,3-b]carbazol-10-ium [ACD/IUPAC Name]
7,10,12-Trimethyl-6H-[1,3]oxazolo[4,5-g]pyrido[4,3-b]carbazol-10-ium [German] [ACD/IUPAC Name]
7,10,12-Triméthyl-6H-[1,3]oxazolo[4,5-g]pyrido[4,3-b]carbazol-10-ium [French] [ACD/IUPAC Name]
103769-63-7 [RN]
6H-Oxazolo(4,5-g)pyrido(4,3-b)carbazolium, 7,10,12-trimethyl-
Oxazolopyridocarbazole

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.57
ACD/LogD (pH 5.5): -0.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.94
ACD/LogD (pH 7.4): -0.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.94
Polar Surface Area: 46 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-010  (Modified Grain method)
    Subcooled liquid VP: 1.89E-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):  0.08253
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9551 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.456E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -11.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0561
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5842  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5737  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0517
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5596
 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):  2.52E-006 Pa (1.89E-008 mm Hg)
  Log Koa (Koawin est  ): 16.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19 
       Octanol/air (Koa) model:  9.23E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.4301 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.800 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.556E+006
      Log Koc:  6.551 

 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 = 2.956 (BCF = 903.2)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.777E+010  hours   (1.157E+009 days)
    Half-Life from Model Lake : 3.029E+011  hours   (1.262E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       3.78e-006       1.6          1000       
   Water     3.28            4.32e+003    1000       
   Soil      87.7            8.64e+003    1000       
   Sediment  9.03            3.89e+004    0          
     Persistence Time: 8.94e+003 hr

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