ChemSpider 2D Image | Methyl 1-hydroxy-4-(3-methyl-2-buten-1-yl)-9H-carbazole-3-carboxylate | C19H19NO3

Methyl 1-hydroxy-4-(3-methyl-2-buten-1-yl)-9H-carbazole-3-carboxylate

  • Molecular FormulaC19H19NO3
  • Average mass309.359 Da
  • Monoisotopic mass309.136505 Da
  • ChemSpider ID117005

More details:






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

1-Hydroxy-4-(3-méthyl-2-butén-1-yl)-9H-carbazole-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
9H-Carbazole-3-carboxylic acid, 1-hydroxy-4-(3-methyl-2-buten-1-yl)-, methyl ester [ACD/Index Name]
9H-Carbazole-3-carboxylic acid, 1-hydroxy-4-(3-methyl-2-butenyl)-, methyl ester
Methyl 1-hydroxy-4-(3-methyl-2-buten-1-yl)-9H-carbazole-3-carboxylate [ACD/IUPAC Name]
Methyl-1-hydroxy-4-(3-methyl-2-buten-1-yl)-9H-carbazol-3-carboxylat [German] [ACD/IUPAC Name]
142846-96-6 [RN]
Clausine F
Clausine-F
METHYL 1-HYDROXY-4-(3-METHYLBUT-2-EN-1-YL)-9H-CARBAZOLE-3-CARBOXYLATE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 544.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.3±3.0 kJ/mol
Flash Point: 282.9±30.1 °C
Index of Refraction: 1.677
Molar Refractivity: 93.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 4.59
ACD/BCF (pH 5.5): 1798.40
ACD/KOC (pH 5.5): 7437.75
ACD/LogD (pH 7.4): 4.58
ACD/BCF (pH 7.4): 1794.34
ACD/KOC (pH 7.4): 7420.95
Polar Surface Area: 62 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 248.1±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) =  6.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.89E-010  (Modified Grain method)
    Subcooled liquid VP: 4.15E-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):  0.005799
       log Kow used: 6.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0040942 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.74E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.836E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.04  (KowWin est)
  Log Kaw used:  -10.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7112
   Biowin2 (Non-Linear Model)     :   0.9067
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5023  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4931  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0349
   Biowin6 (MITI Non-Linear Model):   0.0158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1003
 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):  5.53E-006 Pa (4.15E-008 mm Hg)
  Log Koa (Koawin est  ): 16.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.542 
       Octanol/air (Koa) model:  7.53E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.951 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.7220 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.587 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.507E+004
      Log Koc:  4.399 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.083E-002  L/mol-sec
  Kb Half-Life at pH 8:       2.027  years  
  Kb Half-Life at pH 7:      20.272  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.953 (BCF = 8980)
       log Kow used: 6.04 (estimated)

 Volatilization from Water:
    Henry LC:  8.74E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.178E+009  hours   (4.909E+007 days)
    Half-Life from Model Lake : 1.285E+010  hours   (5.356E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.32  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.55  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       9.85e-005       0.414        1000       
   Water     3.15            900          1000       
   Soil      47.9            1.8e+003     1000       
   Sediment  49              8.1e+003     0          
     Persistence Time: 3.41e+003 hr




                    

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