ChemSpider 2D Image | 5,8-Dimethyl-9H-carbazol-3-ol | C14H13NO

5,8-Dimethyl-9H-carbazol-3-ol

  • Molecular FormulaC14H13NO
  • Average mass211.259 Da
  • Monoisotopic mass211.099716 Da
  • ChemSpider ID168618

More details:

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

5,8-Dimethyl-9H-carbazol-3-ol [ACD/IUPAC Name]
5,8-Dimethyl-9H-carbazol-3-ol [German] [ACD/IUPAC Name]
5,8-Diméthyl-9H-carbazol-3-ol [French] [ACD/IUPAC Name]
69902-43-8 [RN]
9H-Carbazol-3-ol, 5,8-dimethyl- [ACD/Index Name]
6-hydroxy-1,4-dimethylcarbazole
90348-54-2 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 446.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 223.8±27.3 °C
Index of Refraction: 1.748
Molar Refractivity: 67.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 307.50
ACD/KOC (pH 5.5): 2100.91
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 307.37
ACD/KOC (pH 7.4): 2100.02
Polar Surface Area: 36 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 60.1±3.0 dyne/cm
Molar Volume: 167.0±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.64E-008  (Modified Grain method)
    Subcooled liquid VP: 1.95E-006 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):  5.875
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.374 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-011  atm-m3/mole
   Group Method:   7.22E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.561E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -9.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8721
   Biowin2 (Non-Linear Model)     :   0.8881
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6390  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4456  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2719
   Biowin6 (MITI Non-Linear Model):   0.1336
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3039
 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):  0.00026 Pa (1.95E-006 mm Hg)
  Log Koa (Koawin est  ): 13.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0115 
       Octanol/air (Koa) model:  3.86 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.294 
       Mackay model           :  0.48 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.4120 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.387 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.999E+004
      Log Koc:  4.699 

 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 = 2.261 (BCF = 182.3)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.179E+007  hours   (4.911E+005 days)
    Half-Life from Model Lake : 1.286E+008  hours   (5.358E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       0.00078         1.28         1000       
   Water     11.2            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.86            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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