ChemSpider 2D Image | 6-METHOXY-6H,7H,8H,9H,10H-[1,2,5]OXADIAZOLO[3,4-C]CARBAZOL-3-IUM-3-OLATE | C13H13N3O3

6-METHOXY-6H,7H,8H,9H,10H-[1,2,5]OXADIAZOLO[3,4-C]CARBAZOL-3-IUM-3-OLATE

  • Molecular FormulaC13H13N3O3
  • Average mass259.261 Da
  • Monoisotopic mass259.095703 Da
  • ChemSpider ID643559

More details:

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

255865-30-6 [RN]
3-Oxyde de 6-méthoxy-7,8,9,10-tétrahydro-6H-[1,2,5]oxadiazolo[3,4-c]carbazole [French] [ACD/IUPAC Name]
6H-[1,2,5]Oxadiazolo[3,4-c]carbazole, 7,8,9,10-tetrahydro-6-methoxy-, 3-oxide [ACD/Index Name]
6-METHOXY-6H,7H,8H,9H,10H-[1,2,5]OXADIAZOLO[3,4-C]CARBAZOL-3-IUM-3-OLATE
6-METHOXY-7,8,9,10-TETRAHYDRO-6H-[1,2,5]OXADIAZOLO[3,4-C]CARBAZOL-3-IUM-3-OLATE
6-Methoxy-7,8,9,10-tetrahydro-6H-[1,2,5]oxadiazolo[3,4-c]carbazol-3-oxid [German] [ACD/IUPAC Name]
6-Methoxy-7,8,9,10-tetrahydro-6H-[1,2,5]oxadiazolo[3,4-c]carbazole 3-oxide [ACD/IUPAC Name]
6H-[1,2,5]OXADIAZOLO[3,4-C]CARBAZOLE,7,8,9,10-TETRAHYDRO-6-METHOXY-, 3-OXIDE
6-methoxy-3-oxido-7,8,9,10-tetrahydro-[1,2,5]oxadiazolo[3,4-c]carbazol-3-ium
6-Methoxy-3-oxo-7,8,9,10-tetrahydro-6H-3λ5-[1,2,5]oxadiazolo[3,4-c]carbazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000532369 [DBID]
SMR000137327 [DBID]
ZINC00158242 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 457.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.8±3.0 kJ/mol
    Flash Point: 230.7±31.5 °C
    Index of Refraction: 1.750
    Molar Refractivity: 66.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.92
    ACD/LogD (pH 5.5): 2.38
    ACD/BCF (pH 5.5): 37.98
    ACD/KOC (pH 5.5): 470.17
    ACD/LogD (pH 7.4): 2.38
    ACD/BCF (pH 7.4): 37.99
    ACD/KOC (pH 7.4): 470.22
    Polar Surface Area: 66 Å2
    Polarizability: 26.4±0.5 10-24cm3
    Surface Tension: 63.4±7.0 dyne/cm
    Molar Volume: 163.6±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-008  (Modified Grain method)
    Subcooled liquid VP: 5.2E-007 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):  1.571
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8139.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.139E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7330
   Biowin2 (Non-Linear Model)     :   0.6147
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4743  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3352  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1173
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0820
 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):  6.93E-005 Pa (5.2E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0433 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.61 
       Mackay model           :  0.776 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.1480 E-12 cm3/molecule-sec
      Half-Life =     0.880 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.566 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.693 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.056E+004
      Log Koc:  4.608 

 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 = 2.014 (BCF = 103.4)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-009 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.009E+005  hours   (1.254E+004 days)
    Half-Life from Model Lake : 3.283E+006  hours   (1.368E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       0.0599          21.1         1000       
   Water     12.1            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.94            8.1e+003     0          
     Persistence Time: 1.74e+003 hr

    Click to predict properties on the Chemicalize site


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