ChemSpider 2D Image | Methyl 3-carbazolecarboxylate | C14H11NO2

Methyl 3-carbazolecarboxylate

  • Molecular FormulaC14H11NO2
  • Average mass225.243 Da
  • Monoisotopic mass225.078979 Da
  • ChemSpider ID440124

More details:






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

97931-41-4 [RN]
9H-Carbazole-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
9H-Carbazole-3-carboxylic acid, methyl ester [ACD/Index Name]
Methyl 3-carbazolecarboxylate
Methyl 9H-carbazole-3-carboxylate [ACD/IUPAC Name]
Methyl carbazole-3-carboxylate
Methyl-9H-carbazol-3-carboxylat [German] [ACD/IUPAC Name]
[97931-41-4]
MFCD17214817

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

AIDS166555 [DBID]
AIDS-166555 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 421.1±18.0 °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: 208.5±21.2 °C
Index of Refraction: 1.713
Molar Refractivity: 68.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 441.26
ACD/KOC (pH 5.5): 2720.68
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 441.26
ACD/KOC (pH 7.4): 2720.68
Polar Surface Area: 42 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 57.8±3.0 dyne/cm
Molar Volume: 173.9±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-006  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  6.032
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.633 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.57E-010  atm-m3/mole
   Group Method:   1.73E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.405E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -7.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8145
   Biowin2 (Non-Linear Model)     :   0.9800
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8416  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7517  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4437
   Biowin6 (MITI Non-Linear Model):   0.3384
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2604
 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):  0.00199 Pa (1.49E-005 mm Hg)
  Log Koa (Koawin est  ): 10.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00151 
       Octanol/air (Koa) model:  0.0127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0517 
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  0.504 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.0687 E-12 cm3/molecule-sec
      Half-Life =     0.818 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.821 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0798 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5291
      Log Koc:  3.724 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.661 (BCF = 45.8)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.079E+005  hours   (2.116E+004 days)
    Half-Life from Model Lake : 5.541E+006  hours   (2.309E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       0.0315          19.6         1000       
   Water     16.9            360          1000       
   Soil      82.8            720          1000       
   Sediment  0.322           3.24e+003    0          
     Persistence Time: 766 hr




                    

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