ChemSpider 2D Image | 4-(9H-Carbazol-3-ylimino)-2,5-cyclohexadien-1-one | C18H12N2O

4-(9H-Carbazol-3-ylimino)-2,5-cyclohexadien-1-one

  • Molecular FormulaC18H12N2O
  • Average mass272.301 Da
  • Monoisotopic mass272.094971 Da
  • ChemSpider ID66623

More details:

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

2,5-Cyclohexadien-1-one, 4-(9H-carbazol-3-ylimino)- [ACD/Index Name]
4-(9H-Carbazol-3-ylimino)-2,5-cyclohexadien-1-on [German] [ACD/IUPAC Name]
4-(9H-Carbazol-3-ylimino)-2,5-cyclohexadien-1-one [ACD/IUPAC Name]
4-(9H-Carbazol-3-ylimino)-2,5-cyclohexadién-1-one [French] [ACD/IUPAC Name]
[1327-79-3] [RN]
1327-79-3 [RN]
215-499-2 [EINECS]
4-(9H-CARBAZOL-3-YLIMINO)CYCLOHEXA-2,5-DIEN-1-ONE
4-[(9H-CARBAZOL-3-YL)IMINO]CYCLOHEXA-2,5-DIEN-1-ONE
66104-61-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC26673 [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: 494.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 253.0±28.7 °C
Index of Refraction: 1.691
Molar Refractivity: 82.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 282.81
ACD/KOC (pH 5.5): 1978.67
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 282.85
ACD/KOC (pH 7.4): 1978.92
Polar Surface Area: 45 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 51.3±7.0 dyne/cm
Molar Volume: 215.0±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-009  (Modified Grain method)
    Subcooled liquid VP: 1.66E-007 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):  1.278
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0843 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.916E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -9.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6247
   Biowin2 (Non-Linear Model)     :   0.2123
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5749  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4326  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1020
   Biowin6 (MITI Non-Linear Model):   0.0280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5179
 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):  2.21E-005 Pa (1.66E-007 mm Hg)
  Log Koa (Koawin est  ): 13.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.136 
       Octanol/air (Koa) model:  7.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.83 
       Mackay model           :  0.916 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.4393 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.932 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 0.873 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.057E+004
      Log Koc:  4.849 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.034 (BCF = 108.1)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.231E+008  hours   (1.346E+007 days)
    Half-Life from Model Lake : 3.525E+009  hours   (1.469E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       0.000171        3.68         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.941           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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