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Search term: ABNKWMOZTVYNDG (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2,3,4,5-Tetrahydro-1H-cyclohepta[b]indol-6-one | C13H13NO

2,3,4,5-Tetrahydro-1H-cyclohepta[b]indol-6-one

  • Molecular FormulaC13H13NO
  • Average mass199.248 Da
  • Monoisotopic mass199.099716 Da
  • ChemSpider ID679904

More details:

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

2,3,4,5-Tetrahydro-1H-cyclohepta[b]indol-6-one
2,3,4,5-Tetrahydrocyclohepta[b]indol-6(1H)-on [German] [ACD/IUPAC Name]
2,3,4,5-Tetrahydrocyclohepta[b]indol-6(1H)-one [ACD/IUPAC Name]
2,3,4,5-Tétrahydrocyclohepta[b]indol-6(1H)-one [French] [ACD/IUPAC Name]
Cyclohept[b]indol-6(1H)-one, 2,3,4,5-tetrahydro- [ACD/Index Name]
1H,2H,3H,4H,5H,6H-cyclohepta[b]indol-6-one
2,3,4,5-TETRAHYDRO-CYCLOHEPT[B]INDOL-6(1H)-ONE
55438-20-5 [RN]

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

AE-848/40937565 [DBID]
BAS 03269112 [DBID]
EU-0077272 [DBID]
ZINC00268616 [DBID]
ZINC04427129 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 473.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.6±3.0 kJ/mol
    Flash Point: 243.0±36.1 °C
    Index of Refraction: 1.637
    Molar Refractivity: 58.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.32
    ACD/LogD (pH 5.5): 2.38
    ACD/BCF (pH 5.5): 38.18
    ACD/KOC (pH 5.5): 471.93
    ACD/LogD (pH 7.4): 2.38
    ACD/BCF (pH 7.4): 38.18
    ACD/KOC (pH 7.4): 471.95
    Polar Surface Area: 33 Å2
    Polarizability: 23.1±0.5 10-24cm3
    Surface Tension: 54.9±3.0 dyne/cm
    Molar Volume: 162.2±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000115 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):  23.76
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.979 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.434E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -7.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7689
   Biowin2 (Non-Linear Model)     :   0.7069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5867  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4010  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1899
   Biowin6 (MITI Non-Linear Model):   0.1135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3335
 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):  0.0153 Pa (0.000115 mm Hg)
  Log Koa (Koawin est  ): 10.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000196 
       Octanol/air (Koa) model:  0.0191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00702 
       Mackay model           :  0.0154 
       Octanol/air (Koa) model:  0.605 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 186.7869 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.687 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.720000 E-17 cm3/molecule-sec
      Half-Life =     0.118 Days (at 7E11 mol/cm3)
      Half-Life =      2.830 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1947
      Log Koc:  3.289 

 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 = 1.407 (BCF = 25.56)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.898E+005  hours   (1.624E+004 days)
    Half-Life from Model Lake : 4.253E+006  hours   (1.772E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.0112          0.925        1000       
   Water     12.9            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  2.04            8.1e+003     0          
     Persistence Time: 1.55e+003 hr

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