ChemSpider 2D Image | 2-(4-chlorophenyl)-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone | C20H18ClNO

2-(4-chlorophenyl)-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone

  • Molecular FormulaC20H18ClNO
  • Average mass323.816 Da
  • Monoisotopic mass323.107697 Da
  • ChemSpider ID773009

More details:

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

2-(4-Chlorophenyl)-1-(1,2,3,4-tetrahydro-9H-carbazol-9-yl)ethanone [ACD/IUPAC Name]
2-(4-Chlorophényl)-1-(1,2,3,4-tétrahydro-9H-carbazol-9-yl)éthanone [French] [ACD/IUPAC Name]
2-(4-chlorophenyl)-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone
2-(4-chlorophenyl)-1-(2,3,4,9-tetrahydro-1H-carbazol-9-yl)ethan-1-one
2-(4-Chlorphenyl)-1-(1,2,3,4-tetrahydro-9H-carbazol-9-yl)ethanon [German] [ACD/IUPAC Name]
Ethanone, 2-(4-chlorophenyl)-1-(1,2,3,4-tetrahydro-9H-carbazol-9-yl)- [ACD/Index Name]
1H-carbazole, 9-[(4-chlorophenyl)acetyl]-2,3,4,9-tetrahydro-
2-(4-chlorophenyl)-1-(1,2,3,4-tetrahydro-9H-carbazol-9-yl)-1-ethanone
2-(4-Chloro-phenyl)-1-(1,2,3,4-tetrahydro-carbazol-9-yl)-ethanone
2-(4-chlorophenyl)-1-(5,6,7,8,9-pentahydro-4aH-carbazol-9-yl)ethan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00456630 [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: 495.6±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 253.6±25.4 °C
Index of Refraction: 1.649
Molar Refractivity: 93.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.24
ACD/LogD (pH 5.5): 5.77
ACD/BCF (pH 5.5): 14186.41
ACD/KOC (pH 5.5): 32621.08
ACD/LogD (pH 7.4): 5.77
ACD/BCF (pH 7.4): 14186.41
ACD/KOC (pH 7.4): 32621.08
Polar Surface Area: 22 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 47.2±7.0 dyne/cm
Molar Volume: 257.9±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) =  6.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-008  (Modified Grain method)
    Subcooled liquid VP: 5.02E-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):  0.06031
       log Kow used: 6.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10271 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.913E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.05  (KowWin est)
  Log Kaw used:  -6.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5750
   Biowin2 (Non-Linear Model)     :   0.1331
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0524  (months      )
   Biowin4 (Primary Survey Model) :   3.0096  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3070
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9350
 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):  6.69E-005 Pa (5.02E-007 mm Hg)
  Log Koa (Koawin est  ): 12.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0448 
       Octanol/air (Koa) model:  0.298 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.618 
       Mackay model           :  0.782 
       Octanol/air (Koa) model:  0.96 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.4953 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): 0.7 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.503E+005
      Log Koc:  5.398 

 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 = 3.960 (BCF = 9123)
       log Kow used: 6.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.662E+004  hours   (1943 days)
    Half-Life from Model Lake : 5.087E+005  hours   (2.12E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.36  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.59  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       0.0135          1.24         1000       
   Water     2.81            1.44e+003    1000       
   Soil      37.9            2.88e+003    1000       
   Sediment  59.3            1.3e+004     0          
     Persistence Time: 3.95e+003 hr

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