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

2-Acetyl-5'-bromo-1'-methyl-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 ID12216328

More details:

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

2-Acetyl-5'-brom-1'-methyl-2,3,4,9-tetrahydrospiro[β-carboline-1,3'-indol]-2'(1'H)-on [German] [ACD/IUPAC Name]
2-Acetyl-5'-bromo-1'-methyl-2,3,4,9-tetrahydrospiro[β-carboline-1,3'-indol]-2'(1'H)-one [ACD/IUPAC Name]
2-Acétyl-5'-bromo-1'-méthyl-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, 2'-acetyl-5-bromo-2',3',4',9'-tetrahydro-1-methyl- [ACD/Index Name]
2-acetyl-18-bromo-14-methyl-15-oxospiro[1,2,3,4-tetrahydrobeta-carboline-1,3'- indoline]
2-acetyl-5'-bromo-1'-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
904501-96-8 [RN]
AGN-PC-00YPMA
AKOS002302221
AKOS016236959
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 719.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 105.2±3.0 kJ/mol
    Flash Point: 389.2±32.9 °C
    Index of Refraction: 1.763
    Molar Refractivity: 107.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.25
    ACD/LogD (pH 5.5): 3.31
    ACD/BCF (pH 5.5): 191.67
    ACD/KOC (pH 5.5): 1497.82
    ACD/LogD (pH 7.4): 3.31
    ACD/BCF (pH 7.4): 191.67
    ACD/KOC (pH 7.4): 1497.82
    Polar Surface Area: 56 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 78.7±5.0 dyne/cm
    Molar Volume: 259.2±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-013  (Modified Grain method)
    Subcooled liquid VP: 1.14E-010 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):  14.75
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.466 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.306E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -12.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.488
      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)    :  -0.0401
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7029
 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):  1.52E-008 Pa (1.14E-010 mm Hg)
  Log Koa (Koawin est  ): 15.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  197 
       Octanol/air (Koa) model:  755 
   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 = 225.7879 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.568 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    :  5.508E+004
      Log Koc:  4.741 

 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 = 1.253 (BCF = 17.91)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.37E+011  hours   (1.821E+010 days)
    Half-Life from Model Lake : 4.767E+012  hours   (1.986E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       0.000105        1.14         1000       
   Water     11.6            4.32e+003    1000       
   Soil      88.2            8.64e+003    1000       
   Sediment  0.114           3.89e+004    0          
     Persistence Time: 4.84e+003 hr

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