ChemSpider 2D Image | 9-(2-Oxiranylmethyl)-9H-carbazole | C15H13NO

9-(2-Oxiranylmethyl)-9H-carbazole

  • Molecular FormulaC15H13NO
  • Average mass223.270 Da
  • Monoisotopic mass223.099716 Da
  • ChemSpider ID2055840

More details:

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

52131-82-5 [RN]
9-(2-Oxiranylmethyl)-9H-carbazol [German] [ACD/IUPAC Name]
9-(2-Oxiranylmethyl)-9H-carbazole [ACD/IUPAC Name]
9-(2-Oxiranylméthyl)-9H-carbazole [French] [ACD/IUPAC Name]
9-(oxiran-2-ylmethyl)-9H-carbazole
9-[(oxiran-2-yl)methyl]-9H-carbazole
9H-Carbazole, 9-(oxiranylmethyl)- [ACD/Index Name]
[52131-82-5] [RN]
2-(carbazol-9-ylmethyl)oxirane
9-(2,3-epoxypropyl)carbazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 409.7±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.2±3.0 kJ/mol
    Flash Point: 201.6±23.7 °C
    Index of Refraction: 1.678
    Molar Refractivity: 66.8±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.04
    ACD/LogD (pH 5.5): 3.76
    ACD/BCF (pH 5.5): 423.46
    ACD/KOC (pH 5.5): 2641.66
    ACD/LogD (pH 7.4): 3.76
    ACD/BCF (pH 7.4): 423.46
    ACD/KOC (pH 7.4): 2641.66
    Polar Surface Area: 17 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 48.4±7.0 dyne/cm
    Molar Volume: 177.3±7.0 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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000112 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):  3.344
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.072E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -6.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0886
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4423  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2279  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1119
   Biowin6 (MITI Non-Linear Model):   0.0333
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3140
 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):  0.0149 Pa (0.000112 mm Hg)
  Log Koa (Koawin est  ): 9.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000201 
       Octanol/air (Koa) model:  0.000883 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0072 
       Mackay model           :  0.0158 
       Octanol/air (Koa) model:  0.066 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.1823 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  874.5
      Log Koc:  2.942 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  9.623E-003  L/mol-sec
  Ka Half-Life at pH 7:      22.824  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.901 (BCF = 79.67)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.367E+004  hours   (2236 days)
    Half-Life from Model Lake : 5.857E+005  hours   (2.44E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       0.0377          1.22         1000       
   Water     16.4            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  0.893           8.1e+003     0          
     Persistence Time: 1.21e+003 hr

    Click to predict properties on the Chemicalize site


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