ChemSpider 2D Image | MFCD00626045 | C13H11NO

MFCD00626045

  • Molecular FormulaC13H11NO
  • Average mass197.232 Da
  • Monoisotopic mass197.084061 Da
  • ChemSpider ID453249

More details:

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

18992-85-3 [RN]
3-Methoxy-9H-carbazol [German] [ACD/IUPAC Name]
3-Methoxy-9H-carbazole [ACD/IUPAC Name]
3-Méthoxy-9H-carbazole [French] [ACD/IUPAC Name]
9H-Carbazole, 3-methoxy- [ACD/Index Name]
Carbazole, 3-methoxy-
MFCD00626045
3-methoxycarbazole

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

A0344/0015859 [DBID]
AG-205/33006003 [DBID]
MLS000046868 [DBID]
SMR000032879 [DBID]
ZINC02910703 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 392.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.7±3.0 kJ/mol
Flash Point: 142.4±10.6 °C
Index of Refraction: 1.718
Molar Refractivity: 63.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 381.65
ACD/KOC (pH 5.5): 2452.21
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 381.65
ACD/KOC (pH 7.4): 2452.21
Polar Surface Area: 25 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 160.0±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.26E-006  (Modified Grain method)
    Subcooled liquid VP: 6.18E-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):  5.211
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8812 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.12E-009  atm-m3/mole
   Group Method:   4.15E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.118E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -6.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7856
   Biowin2 (Non-Linear Model)     :   0.9210
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7052  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6403  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3785
   Biowin6 (MITI Non-Linear Model):   0.2718
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2665
 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):  0.00824 Pa (6.18E-005 mm Hg)
  Log Koa (Koawin est  ): 9.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000364 
       Octanol/air (Koa) model:  0.00239 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.013 
       Mackay model           :  0.0283 
       Octanol/air (Koa) model:  0.161 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.8296 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): 0.0206 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8038
      Log Koc:  3.905 

 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 = 1.850 (BCF = 70.8)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1983  hours   (82.62 days)
    Half-Life from Model Lake : 2.175E+004  hours   (906.2 days)

 Removal In Wastewater Treatment:
    Total removal:               9.40  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.22  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       0.0574          1.28         1000       
   Water     18.5            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.857           8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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