ChemSpider 2D Image | 9H-Carbazole-1,6-diol, 4-(hydroxymethyl)-7-methyl-8-(3-methyl-3-(3-methylbutyl)oxiranyl)- | C22H27NO4

9H-Carbazole-1,6-diol, 4-(hydroxymethyl)-7-methyl-8-(3-methyl-3-(3-methylbutyl)oxiranyl)-

  • Molecular FormulaC22H27NO4
  • Average mass369.454 Da
  • Monoisotopic mass369.194000 Da
  • ChemSpider ID166974

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

4-(Hydroxymethyl)-7-methyl-8-[3-methyl-3-(3-methylbutyl)-2-oxiranyl]-9H-carbazol-1,6-diol [German] [ACD/IUPAC Name]
4-(Hydroxymethyl)-7-methyl-8-[3-methyl-3-(3-methylbutyl)-2-oxiranyl]-9H-carbazole-1,6-diol [ACD/IUPAC Name]
4-(Hydroxyméthyl)-7-méthyl-8-[3-méthyl-3-(3-méthylbutyl)-2-oxiranyl]-9H-carbazole-1,6-diol [French] [ACD/IUPAC Name]
9H-Carbazole-1,6-diol, 4-(hydroxymethyl)-7-methyl-8-(3-methyl-3-(3-methylbutyl)oxiranyl)-
9H-Carbazole-1,6-diol, 4-(hydroxymethyl)-7-methyl-8-[3-methyl-3-(3-methylbutyl)oxiranyl]- [ACD/Index Name]
(±)-epocarbazolin A
(±)-epocarbazolin A
146935-39-9 [RN]
17453-73-5 [RN]
4-(HYDROXYMETHYL)-7-METHYL-8-[3-METHYL-3-(3-METHYLBUTYL)OXIRAN-2-YL]-9H-CARBAZOLE-1,6-DIOL
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 636.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.8±3.0 kJ/mol
Flash Point: 338.7±31.5 °C
Index of Refraction: 1.676
Molar Refractivity: 108.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 323.20
ACD/KOC (pH 5.5): 2177.10
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 322.90
ACD/KOC (pH 7.4): 2175.14
Polar Surface Area: 89 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 63.0±3.0 dyne/cm
Molar Volume: 287.9±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-014  (Modified Grain method)
    Subcooled liquid VP: 6.38E-012 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):  0.1498
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44348 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides
       Phenols
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.133E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -19.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.118
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2516
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2248  (months      )
   Biowin4 (Primary Survey Model) :   3.1834  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1360
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7239
 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):  8.51E-010 Pa (6.38E-012 mm Hg)
  Log Koa (Koawin est  ): 23.118
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.53E+003 
       Octanol/air (Koa) model:  3.22E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.2841 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.602 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7072
      Log Koc:  3.850 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.959E+007  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  4.592E+006  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:       0.354  seconds  [cis-isomer]
  Ka Half-Life at pH 7:       1.509  seconds  [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.705 (BCF = 50.71)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.468E+017  hours   (2.695E+016 days)
    Half-Life from Model Lake : 7.056E+018  hours   (2.94E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       1.76e-009       1.2          1000       
   Water     8.53            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.38            1.3e+004     0          
     Persistence Time: 2.92e+003 hr




                    

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