ChemSpider 2D Image | 2-Bromo-5,6,7,8,9,10-hexahydrocyclohepta[b]indole | C13H14BrN

2-Bromo-5,6,7,8,9,10-hexahydrocyclohepta[b]indole

  • Molecular FormulaC13H14BrN
  • Average mass264.161 Da
  • Monoisotopic mass263.030945 Da
  • ChemSpider ID584606

More details:

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

109160-55-6 [RN]
2-Brom-5,6,7,8,9,10-hexahydrocyclohepta[b]indol [German] [ACD/IUPAC Name]
2-Bromo-5,6,7,8,9,10-hexahydrocyclohepta[b]indole [ACD/IUPAC Name]
2-Bromo-5,6,7,8,9,10-hexahydrocyclohepta[b]indole [French] [ACD/IUPAC Name]
Cyclohept[b]indole, 2-bromo-5,6,7,8,9,10-hexahydro- [ACD/Index Name]
21865-50-9 [RN]
2-Bromo-5,6,7,8,9,10-hexahydro-cyclohepta[b]indole
2-bromo-6,7,8,9,10-pentahydrocyclohepta[1,2-b]indole
AC1LDP52
AGN-PC-0JUQ25
More...

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

A2810/0118846 [DBID]
CCRIS 4693 [DBID]
EU-0053322 [DBID]
ZINC00032900 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 391.5±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 61.6±3.0 kJ/mol
    Flash Point: 190.6±26.5 °C
    Index of Refraction: 1.662
    Molar Refractivity: 67.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 5.25
    ACD/LogD (pH 5.5): 4.86
    ACD/BCF (pH 5.5): 2888.07
    ACD/KOC (pH 5.5): 10439.93
    ACD/LogD (pH 7.4): 4.86
    ACD/BCF (pH 7.4): 2888.07
    ACD/KOC (pH 7.4): 10439.93
    Polar Surface Area: 16 Å2
    Polarizability: 26.8±0.5 10-24cm3
    Surface Tension: 50.8±3.0 dyne/cm
    Molar Volume: 182.6±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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.4E-006  (Modified Grain method)
    Subcooled liquid VP: 5.65E-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):  0.4818
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8617 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.43E-007  atm-m3/mole
   Group Method:   4.77E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.896E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -4.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.142
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6208
   Biowin2 (Non-Linear Model)     :   0.2199
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3297  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1760  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0655
   Biowin6 (MITI Non-Linear Model):   0.0585
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0538
 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):  0.00753 Pa (5.65E-005 mm Hg)
  Log Koa (Koawin est  ): 10.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000398 
       Octanol/air (Koa) model:  0.0034 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0142 
       Mackay model           :  0.0309 
       Octanol/air (Koa) model:  0.214 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.5667 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0225 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.373E+004
      Log Koc:  4.528 

 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 = 3.458 (BCF = 2872)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1997  hours   (83.19 days)
    Half-Life from Model Lake : 2.192E+004  hours   (913.2 days)

 Removal In Wastewater Treatment:
    Total removal:              86.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.14  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       0.0331          1.25         1000       
   Water     8.09            900          1000       
   Soil      49.3            1.8e+003     1000       
   Sediment  42.6            8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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