ChemSpider 2D Image | Methyl 2,7-dimethoxy-9H-carbazole-3-carboxylate | C16H15NO4

Methyl 2,7-dimethoxy-9H-carbazole-3-carboxylate

  • Molecular FormulaC16H15NO4
  • Average mass285.295 Da
  • Monoisotopic mass285.100098 Da
  • ChemSpider ID4475130

More details:

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

2,7-Diméthoxy-9H-carbazole-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
9H-Carbazole-3-carboxylic acid, 2,7-dimethoxy-, methyl ester [ACD/Index Name]
Methyl 2,7-dimethoxy-9H-carbazole-3-carboxylate [ACD/IUPAC Name]
Methyl-2,7-dimethoxy-9H-carbazol-3-carboxylat [German] [ACD/IUPAC Name]
Clausine H

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

Density: 1.3±0.1 g/cm3
Boiling Point: 491.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 250.9±27.3 °C
Index of Refraction: 1.656
Molar Refractivity: 81.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 547.23
ACD/KOC (pH 5.5): 3173.83
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 547.23
ACD/KOC (pH 7.4): 3173.83
Polar Surface Area: 61 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 221.9±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-007  (Modified Grain method)
    Subcooled liquid VP: 3.59E-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):  0.8289
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4932 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.26E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.208E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -9.471  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.151
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8160
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4577  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7109  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4822
   Biowin6 (MITI Non-Linear Model):   0.2339
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3703
 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):  0.000479 Pa (3.59E-006 mm Hg)
  Log Koa (Koawin est  ): 13.151
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00627 
       Octanol/air (Koa) model:  3.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.185 
       Mackay model           :  0.334 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.8768 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.259 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  457.4
      Log Koc:  2.660 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.778E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.801  years  
  Kb Half-Life at pH 7:      38.009  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.136 (BCF = 136.9)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  8.26E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.197E+008  hours   (4.989E+006 days)
    Half-Life from Model Lake : 1.306E+009  hours   (5.442E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       7.82e-005       1.27         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.26            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

Click to predict properties on the Chemicalize site


Advertisement