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

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

  • Molecular FormulaC20H19BrN2O2
  • Average mass399.281 Da
  • Monoisotopic mass398.062988 Da
  • ChemSpider ID3003593

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

[3,3'-Bi-1H-indol]-2(3H)-one, 5-bromo-3-hydroxy-2'-methyl-1-propyl- [ACD/Index Name]
5'-Brom-3'-hydroxy-2-methyl-1'-propyl-1',3'-dihydro-1H,2'H-3,3'-biindol-2'-on [German] [ACD/IUPAC Name]
5'-Bromo-3'-hydroxy-2-methyl-1'-propyl-1',3'-dihydro-1H,2'H-3,3'-biindol-2'-one [ACD/IUPAC Name]
5'-Bromo-3'-hydroxy-2-méthyl-1'-propyl-1',3'-dihydro-1H,2'H-3,3'-biindol-2'-one [French] [ACD/IUPAC Name]
(3R)-5-bromo-3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1-propylindol-2-one
5-Bromo-3-hydroxy-2'-methyl-1-propyl-1,3-dihydro-1'H-[3,3']biindolyl-2-one
5-bromo-3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1-propylindol-2-one
688038-09-7 [RN]
AC1MWJAH
AGN-PC-0K9P7F
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0017184 [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: 658.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 101.8±3.0 kJ/mol
    Flash Point: 351.9±31.5 °C
    Index of Refraction: 1.699
    Molar Refractivity: 102.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 3.91
    ACD/BCF (pH 5.5): 556.51
    ACD/KOC (pH 5.5): 3212.26
    ACD/LogD (pH 7.4): 3.91
    ACD/BCF (pH 7.4): 556.48
    ACD/KOC (pH 7.4): 3212.12
    Polar Surface Area: 56 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 63.4±3.0 dyne/cm
    Molar Volume: 264.7±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) =  3.74

 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):  1.989
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.513 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 :   3.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.856E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -11.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5922
   Biowin2 (Non-Linear Model)     :   0.0038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0046  (months      )
   Biowin4 (Primary Survey Model) :   3.2905  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0074
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7086
 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  ): 15.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.38E+003 
       Octanol/air (Koa) model:  1.05E+003 
   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 = 304.6788 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.276 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    :  1.574E+004
      Log Koc:  4.197 

 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 = 2.178 (BCF = 150.6)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.714E+010  hours   (1.548E+009 days)
    Half-Life from Model Lake : 4.052E+011  hours   (1.688E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       0.0173          0.835        1000       
   Water     12.5            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  1.97            1.3e+004     0          
     Persistence Time: 1.86e+003 hr

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