ChemSpider 2D Image | 5'-Bromo-1'-butyl-3'-hydroxy-1',3'-dihydro-1H,2'H-3,3'-biindol-2'-one | C20H19BrN2O2

5'-Bromo-1'-butyl-3'-hydroxy-1',3'-dihydro-1H,2'H-3,3'-biindol-2'-one

  • Molecular FormulaC20H19BrN2O2
  • Average mass399.281 Da
  • Monoisotopic mass398.062988 Da
  • ChemSpider ID3859383

More details:

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

[3,3'-Bi-1H-indol]-2(3H)-one, 5-bromo-1-butyl-3-hydroxy- [ACD/Index Name]
5'-Brom-1'-butyl-3'-hydroxy-1',3'-dihydro-1H,2'H-3,3'-biindol-2'-on [German] [ACD/IUPAC Name]
5'-Bromo-1'-butyl-3'-hydroxy-1',3'-dihydro-1H,2'H-3,3'-biindol-2'-one [ACD/IUPAC Name]
5'-Bromo-1'-butyl-3'-hydroxy-1',3'-dihydro-1H,2'H-3,3'-biindol-2'-one [French] [ACD/IUPAC Name]
5-Bromo-1-butyl-3-hydroxy-1,3-dihydro-1'H-[3,3']biindolyl-2-one
5-bromo-1-butyl-3-hydroxy-3-(1H-indol-3-yl)indol-2-one
676612-36-5 [RN]
MFCD02915800 [MDL number]

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

NCGC00102467-01 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 662.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 102.4±3.0 kJ/mol
    Flash Point: 354.6±31.5 °C
    Index of Refraction: 1.697
    Molar Refractivity: 102.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.06
    ACD/LogD (pH 5.5): 3.79
    ACD/BCF (pH 5.5): 447.55
    ACD/KOC (pH 5.5): 2748.36
    ACD/LogD (pH 7.4): 3.79
    ACD/BCF (pH 7.4): 447.54
    ACD/KOC (pH 7.4): 2748.30
    Polar Surface Area: 56 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 63.8±3.0 dyne/cm
    Molar Volume: 264.9±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-014  (Modified Grain method)
    Subcooled liquid VP: 3.05E-012 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):  2.221
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.254 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       Benzyl Alcohols
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.454E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -11.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6459
   Biowin2 (Non-Linear Model)     :   0.0135
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3778  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6281  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0236
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7240
 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):  4.07E-010 Pa (3.05E-012 mm Hg)
  Log Koa (Koawin est  ): 15.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.38E+003 
       Octanol/air (Koa) model:  759 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 305.9558 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.171 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.288400 E-17 cm3/molecule-sec
      Half-Life =     3.974 Days (at 7E11 mol/cm3)
      Half-Life =     95.367 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.756E+004
      Log Koc:  4.245 

 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 = 2.135 (BCF = 136.3)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.087E+010  hours   (1.286E+009 days)
    Half-Life from Model Lake : 3.367E+011  hours   (1.403E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       0.0275          0.832        1000       
   Water     16.1            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  1.79            8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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