ChemSpider 2D Image | 4-Hydroxy-3,6-dimethoxy-2-methyl-9H-carbazole-1-carbaldehyde | C16H15NO4

4-Hydroxy-3,6-dimethoxy-2-methyl-9H-carbazole-1-carbaldehyde

  • Molecular FormulaC16H15NO4
  • Average mass285.295 Da
  • Monoisotopic mass285.100098 Da
  • ChemSpider ID113850

More details:






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

4-Hydroxy-3,6-dimethoxy-2-methyl-9H-carbazol-1-carbaldehyd [German] [ACD/IUPAC Name]
4-Hydroxy-3,6-dimethoxy-2-methyl-9H-carbazole-1-carbaldehyde [ACD/IUPAC Name]
4-Hydroxy-3,6-diméthoxy-2-méthyl-9H-carbazole-1-carbaldéhyde [French] [ACD/IUPAC Name]
9H-Carbazole-1-carboxaldehyde, 4-hydroxy-3,6-dimethoxy-2-methyl- [ACD/Index Name]
103744-21-4 [RN]
6-Methoxycarbazomycinal
Carbazomycin F

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

Density: 1.4±0.1 g/cm3
Boiling Point: 540.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 280.7±28.7 °C
Index of Refraction: 1.721
Molar Refractivity: 83.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 138.25
ACD/KOC (pH 5.5): 1182.84
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 85.37
ACD/KOC (pH 7.4): 730.39
Polar Surface Area: 72 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 60.1±3.0 dyne/cm
Molar Volume: 210.4±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-010  (Modified Grain method)
    Subcooled liquid VP: 1.72E-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):  3.714
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.382 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.66E-017  atm-m3/mole
   Group Method:   2.34E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.426E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -14.451  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3307
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4563  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7582  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7964
   Biowin6 (MITI Non-Linear Model):   0.7054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5782
 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):  2.29E-006 Pa (1.72E-008 mm Hg)
  Log Koa (Koawin est  ): 17.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31 
       Octanol/air (Koa) model:  5.77E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.8132 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.587 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3285
      Log Koc:  3.517 

 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 = 1.549 (BCF = 35.41)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.226E+009  hours   (1.761E+008 days)
    Half-Life from Model Lake :  4.61E+010  hours   (1.921E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       0.000125        1.17         1000       
   Water     13.2            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.252           8.1e+003     0          
     Persistence Time: 1.76e+003 hr




                    

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