ChemSpider 2D Image | 4-Epoxypropanoxycarbazole | C15H13NO2

4-Epoxypropanoxycarbazole

  • Molecular FormulaC15H13NO2
  • Average mass239.269 Da
  • Monoisotopic mass239.094635 Da
  • ChemSpider ID4199769

More details:






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

4-(2-Oxiranylmethoxy)-9H-carbazol [German] [ACD/IUPAC Name]
4-(2-Oxiranylmethoxy)-9H-carbazole [ACD/IUPAC Name]
4-(2-Oxiranylméthoxy)-9H-carbazole [French] [ACD/IUPAC Name]
4-(Oxiran-2-ylmethoxy)-9H-carbazol [German]
4-Epoxypropanoxycarbazole
51997-51-4 [RN]
9H-Carbazole, 4-(oxiranylmethoxy)- [ACD/Index Name]
T B656 HMJ CO1- BT3OTJ [WLN]
4-(2,3-epoxypropaneoxy)carbazole
4-(2,3-Epoxypropanoxy)carbazole
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 464.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 166.3±10.6 °C
Index of Refraction: 1.729
Molar Refractivity: 71.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 99.73
ACD/KOC (pH 5.5): 938.35
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 99.73
ACD/KOC (pH 7.4): 938.35
Polar Surface Area: 38 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 63.2±3.0 dyne/cm
Molar Volume: 180.3±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-007  (Modified Grain method)
    Subcooled liquid VP: 6.74E-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):  7.725
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.135 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-011  atm-m3/mole
   Group Method:   1.62E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.373E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -9.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4182
   Biowin2 (Non-Linear Model)     :   0.1722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6036  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5699  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3361
   Biowin6 (MITI Non-Linear Model):   0.1432
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0343
 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):  0.000899 Pa (6.74E-006 mm Hg)
  Log Koa (Koawin est  ): 12.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00334 
       Octanol/air (Koa) model:  0.383 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.108 
       Mackay model           :  0.211 
       Octanol/air (Koa) model:  0.968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.5060 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.159 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2862
      Log Koc:  3.457 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  8.791E-004  L/mol-sec
  Ka Half-Life at pH 7:     249.834  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.496 (BCF = 31.3)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.159E+007  hours   (3.4E+006 days)
    Half-Life from Model Lake : 8.901E+008  hours   (3.709E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       9.9e-005        1.24         1000       
   Water     13.5            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.222           8.1e+003     0          
     Persistence Time: 1.75e+003 hr




                    

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