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Search term: MF = 'C_{21}H_{18}BrN_{3}O_{2}'
ChemSpider 2D Image | 5'-Bromo-2-propionyl-2,3,4,9-tetrahydrospiro[beta-carboline-1,3'-indol]-2'(1'H)-one | C21H18BrN3O2

5'-Bromo-2-propionyl-2,3,4,9-tetrahydrospiro[β-carboline-1,3'-indol]-2'(1'H)-one

  • Molecular FormulaC21H18BrN3O2
  • Average mass424.290 Da
  • Monoisotopic mass423.058228 Da
  • ChemSpider ID12216337

More details:

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

5'-Brom-2-propionyl-2,3,4,9-tetrahydrospiro[β-carboline-1,3'-indol]-2'(1'H)-on [German] [ACD/IUPAC Name]
5'-Bromo-2-propionyl-2,3,4,9-tetrahydrospiro[β-carboline-1,3'-indol]-2'(1'H)-one [ACD/IUPAC Name]
5'-Bromo-2-propionyl-2,3,4,9-tétrahydrospiro[β-carboline-1,3'-indol]-2'(1'H)-one [French] [ACD/IUPAC Name]
Spiro[3H-indole-3,1'-[1H]pyrido[3,4-b]indol]-2(1H)-one, 5-bromo-2',3',4',9'-tetrahydro-2'-(1-oxopropyl)- [ACD/Index Name]
5'-bromo-2-propanoyl-2,3,4,9-tetrahydrospiro[β-carboline-1,3'-indol]-2'(1'H)-one
5-bromo-2'-propanoylspiro[1H-indole-3,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2-one
904510-50-5 [RN]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 684.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.3±3.0 kJ/mol
    Flash Point: 367.6±31.5 °C
    Index of Refraction: 1.756
    Molar Refractivity: 106.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.42
    ACD/LogD (pH 5.5): 4.07
    ACD/BCF (pH 5.5): 734.97
    ACD/KOC (pH 5.5): 3919.93
    ACD/LogD (pH 7.4): 4.07
    ACD/BCF (pH 7.4): 734.97
    ACD/KOC (pH 7.4): 3919.94
    Polar Surface Area: 65 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 78.0±5.0 dyne/cm
    Molar Volume: 260.4±5.0 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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-014  (Modified Grain method)
    Subcooled liquid VP: 1.59E-011 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):  3.995
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3077 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.374E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -14.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.336
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7262
   Biowin2 (Non-Linear Model)     :   0.3875
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7301  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2710  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0089
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5973
 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):  2.12E-009 Pa (1.59E-011 mm Hg)
  Log Koa (Koawin est  ): 17.336
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+003 
       Octanol/air (Koa) model:  5.32E+004 
   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 = 226.3592 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.567 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  8.393E+004
      Log Koc:  4.924 

 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 = 1.764 (BCF = 58.13)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.737E+012  hours   (2.807E+011 days)
    Half-Life from Model Lake :  7.35E+013  hours   (3.062E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       3.67e-005       1.13         1000       
   Water     5.78            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  0.275           3.89e+004    0          
     Persistence Time: 7e+003 hr

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