ChemSpider 2D Image | 2-chloro-1-(1,2,3,4,5,6,7,8-octahydrocarbazol-9-yl)ethanone | C14H18ClNO

2-chloro-1-(1,2,3,4,5,6,7,8-octahydrocarbazol-9-yl)ethanone

  • Molecular FormulaC14H18ClNO
  • Average mass251.752 Da
  • Monoisotopic mass251.107697 Da
  • ChemSpider ID917154

More details:

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

2-Chlor-1-(1,2,3,4,5,6,7,8-octahydro-9H-carbazol-9-yl)ethanon [German] [ACD/IUPAC Name]
2-Chloro-1-(1,2,3,4,5,6,7,8-octahydro-9H-carbazol-9-yl)ethanone [ACD/IUPAC Name]
2-Chloro-1-(1,2,3,4,5,6,7,8-octahydro-9H-carbazol-9-yl)éthanone [French] [ACD/IUPAC Name]
2-chloro-1-(1,2,3,4,5,6,7,8-octahydrocarbazol-9-yl)ethanone
2-chloro-1-(2,3,4,5,6,7,8,9-octahydro-1H-carbazol-9-yl)ethan-1-one
2-chloro-1-(3,4,5,6,7,8-hexahydro-1H-carbazol-9(2H)-yl)ethanone
346596-57-4 [RN]
Ethanone, 2-chloro-1-(1,2,3,4,5,6,7,8-octahydro-9H-carbazol-9-yl)- [ACD/Index Name]
1H-carbazole, 9-(chloroacetyl)-2,3,4,5,6,7,8,9-octahydro-
2-CBZ-AMINO-5-PHENYLPENT-2-ENOIC ACID METHYL ESTER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01797296 [DBID]
BAS 04848983 [DBID]
ZINC00784068 [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: 396.3±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.7±3.0 kJ/mol
    Flash Point: 193.5±24.6 °C
    Index of Refraction: 1.645
    Molar Refractivity: 68.8±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.84
    ACD/LogD (pH 5.5): 4.32
    ACD/BCF (pH 5.5): 1134.96
    ACD/KOC (pH 5.5): 5350.01
    ACD/LogD (pH 7.4): 4.32
    ACD/BCF (pH 7.4): 1134.96
    ACD/KOC (pH 7.4): 5350.01
    Polar Surface Area: 22 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 47.8±7.0 dyne/cm
    Molar Volume: 189.8±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.65E-006  (Modified Grain method)
    Subcooled liquid VP: 7.73E-005 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):  2.062
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.185 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.229E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -4.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7350
   Biowin2 (Non-Linear Model)     :   0.4724
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1702  (months      )
   Biowin4 (Primary Survey Model) :   3.1098  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1302
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1198
 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):  0.0103 Pa (7.73E-005 mm Hg)
  Log Koa (Koawin est  ): 9.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000291 
       Octanol/air (Koa) model:  0.000256 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0104 
       Mackay model           :  0.0228 
       Octanol/air (Koa) model:  0.0201 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.5137 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0166 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7086
      Log Koc:  3.850 

 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 = 2.951 (BCF = 894.3)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      721.8  hours   (30.07 days)
    Half-Life from Model Lake :       8007  hours   (333.6 days)

 Removal In Wastewater Treatment:
    Total removal:              67.80  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.17  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0297          1.22         1000       
   Water     10.6            1.44e+003    1000       
   Soil      71.2            2.88e+003    1000       
   Sediment  18.2            1.3e+004     0          
     Persistence Time: 1.95e+003 hr

    Click to predict properties on the Chemicalize site


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