ChemSpider 2D Image | 3-Methoxy-6-methyl-9H-carbazole | C14H13NO

3-Methoxy-6-methyl-9H-carbazole

  • Molecular FormulaC14H13NO
  • Average mass211.259 Da
  • Monoisotopic mass211.099716 Da
  • ChemSpider ID87535

More details:






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

3-Methoxy-6-methyl-9H-carbazol [German] [ACD/IUPAC Name]
3-Methoxy-6-methyl-9H-carbazole [ACD/IUPAC Name]
3-Méthoxy-6-méthyl-9H-carbazole [French] [ACD/IUPAC Name]
9H-Carbazole, 3-methoxy-6-methyl- [ACD/Index Name]
5234-30-0 [RN]
5334-87-2 [RN]
6-METHOXY-3-METHYL-9H-CARBAZOLE
glycozoline

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

NSC 94934 [DBID]
NSC94934 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 405.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.1±3.0 kJ/mol
Flash Point: 146.7±13.4 °C
Index of Refraction: 1.697
Molar Refractivity: 67.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 622.32
ACD/KOC (pH 5.5): 3479.83
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 622.32
ACD/KOC (pH 7.4): 3479.84
Polar Surface Area: 25 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 176.3±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-006  (Modified Grain method)
    Subcooled liquid VP: 3.26E-005 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):  1.504
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5181 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.65E-009  atm-m3/mole
   Group Method:   4.45E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.453E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -6.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.496
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8335
   Biowin2 (Non-Linear Model)     :   0.9445
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5993  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5515  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3700
   Biowin6 (MITI Non-Linear Model):   0.2309
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0098
 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):  0.00435 Pa (3.26E-005 mm Hg)
  Log Koa (Koawin est  ): 10.496
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00069 
       Octanol/air (Koa) model:  0.00769 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0243 
       Mackay model           :  0.0523 
       Octanol/air (Koa) model:  0.381 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.9656 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0383 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.302E+004
      Log Koc:  4.115 

 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 = 2.271 (BCF = 186.8)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1914  hours   (79.74 days)
    Half-Life from Model Lake :   2.1E+004  hours   (875 days)

 Removal In Wastewater Treatment:
    Total removal:              24.12  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0551          1.28         1000       
   Water     17.3            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  2.94            8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

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