ChemSpider 2D Image | (1-Methoxy-9H-carbazol-3-yl)methanol | C14H13NO2

(1-Methoxy-9H-carbazol-3-yl)methanol

  • Molecular FormulaC14H13NO2
  • Average mass227.258 Da
  • Monoisotopic mass227.094635 Da
  • ChemSpider ID332795

More details:






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

(1-Methoxy-9H-carbazol-3-yl)methanol [German] [ACD/IUPAC Name]
(1-Methoxy-9H-carbazol-3-yl)methanol [ACD/IUPAC Name]
(1-Méthoxy-9H-carbazol-3-yl)méthanol [French] [ACD/IUPAC Name]
9H-Carbazole-3-methanol, 1-methoxy- [ACD/Index Name]
1-Methoxy-9H-carbazole-3-methanol, 9CI
3909-78-2 [RN]
9H-CARBAZOLE-3-METHANOL,1-METHOXY-
Koenoline

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

NCI60_018850 [DBID]
NSC654286 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 479.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 243.6±24.6 °C
Index of Refraction: 1.732
Molar Refractivity: 69.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 83.11
ACD/KOC (pH 5.5): 823.60
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 83.11
ACD/KOC (pH 7.4): 823.60
Polar Surface Area: 45 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 60.5±3.0 dyne/cm
Molar Volume: 173.8±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-009  (Modified Grain method)
    Subcooled liquid VP: 5.14E-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):  22.05
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  158.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-013  atm-m3/mole
   Group Method:   3.62E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.106E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -11.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9300
   Biowin2 (Non-Linear Model)     :   0.9588
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7988  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3864
   Biowin6 (MITI Non-Linear Model):   0.2511
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4874
 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):  6.85E-006 Pa (5.14E-008 mm Hg)
  Log Koa (Koawin est  ): 13.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.438 
       Octanol/air (Koa) model:  7.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.941 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.2386 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  776.7
      Log Koc:  2.890 

 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 = 0.494 (BCF = 3.116)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.438E+008  hours   (1.016E+007 days)
    Half-Life from Model Lake :  2.66E+009  hours   (1.108E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       0.00134         1.26         1000       
   Water     19.4            360          1000       
   Soil      80.5            720          1000       
   Sediment  0.114           3.24e+003    0          
     Persistence Time: 740 hr




                    

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