ChemSpider 2D Image | 6-methoxy-2,3,4,9-tetrahydrocarbazol-1-one | C13H13NO2

6-methoxy-2,3,4,9-tetrahydrocarbazol-1-one

  • Molecular FormulaC13H13NO2
  • Average mass215.248 Da
  • Monoisotopic mass215.094635 Da
  • ChemSpider ID2132483

More details:

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

1H-Carbazol-1-one, 2,3,4,9-tetrahydro-6-methoxy- [ACD/Index Name]
2,3,4,9-Tetrahydro-6-methoxy-1H-carbazol-1-one
3449-49-8 [RN]
6-Methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-on [German] [ACD/IUPAC Name]
6-Methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-one [ACD/IUPAC Name]
6-Méthoxy-2,3,4,9-tétrahydro-1H-carbazol-1-one [French] [ACD/IUPAC Name]
6-methoxy-2,3,4,9-tetrahydrocarbazol-1-one
6-methoxy-2,3,4,9-tetrahydro-1{H}-carbazol-1-one
6-methoxy-2,3,4,9-tetrahydro-4aH-carbazol-1-one
6-Methoxy-2,3,4,9-tetrahydro-carbazol-1-one

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

BAS 07332464 [DBID]
BIM-0026912.P001 [DBID]
CBMicro_026969 [DBID]
MFCD00459564 [DBID]
ZINC03684570 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 420.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 208.3±27.3 °C
Index of Refraction: 1.655
Molar Refractivity: 62.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.99
ACD/KOC (pH 5.5): 705.77
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.99
ACD/KOC (pH 7.4): 705.77
Polar Surface Area: 42 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 169.2±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-006  (Modified Grain method)
    Subcooled liquid VP: 2.76E-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):  166
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  193.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.16E-011  atm-m3/mole
   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]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -8.599  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8385
   Biowin2 (Non-Linear Model)     :   0.9109
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5680  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5235  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3936
   Biowin6 (MITI Non-Linear Model):   0.3092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1055
 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):  0.00368 Pa (2.76E-005 mm Hg)
  Log Koa (Koawin est  ): 11.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000815 
       Octanol/air (Koa) model:  0.0536 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0286 
       Mackay model           :  0.0612 
       Octanol/air (Koa) model:  0.811 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.3204 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0449 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  751.3
      Log Koc:  2.876 

 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 = 0.572 (BCF = 3.729)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  6.16E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.394E+007  hours   (5.81E+005 days)
    Half-Life from Model Lake : 1.521E+008  hours   (6.338E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       0.0005          1.24         1000       
   Water     14.2            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.185           8.1e+003     0          
     Persistence Time: 1.71e+003 hr

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