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Search term: MF = 'C_{21}H_{18}BrN_{3}O_{2}'
ChemSpider 2D Image | 1-(3-Bromophenyl)-N-(3-hydroxypropyl)-9H-beta-carboline-3-carboxamide | C21H18BrN3O2

1-(3-Bromophenyl)-N-(3-hydroxypropyl)-9H-β-carboline-3-carboxamide

  • Molecular FormulaC21H18BrN3O2
  • Average mass424.290 Da
  • Monoisotopic mass423.058228 Da
  • ChemSpider ID4614559

More details:

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

1-(3-Bromophenyl)-N-(3-hydroxypropyl)-9H-β-carboline-3-carboxamide [ACD/IUPAC Name]
1-(3-Bromophényl)-N-(3-hydroxypropyl)-9H-β-carboline-3-carboxamide [French] [ACD/IUPAC Name]
1-(3-Bromphenyl)-N-(3-hydroxypropyl)-9H-β-carbolin-3-carboxamid [German] [ACD/IUPAC Name]
9H-Pyrido[3,4-b]indole-3-carboxamide, 1-(3-bromophenyl)-N-(3-hydroxypropyl)- [ACD/Index Name]
1-(3-bromophenyl)-N-(3-hydroxypropyl)-9H-pyrido[3,4-b]indole-3-carboxamide
859862-23-0 [RN]

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

ZINC02117352 [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: 701.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 107.9±3.0 kJ/mol
    Flash Point: 378.2±32.9 °C
    Index of Refraction: 1.720
    Molar Refractivity: 111.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.02
    ACD/LogD (pH 5.5): 3.57
    ACD/BCF (pH 5.5): 292.61
    ACD/KOC (pH 5.5): 1945.48
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 337.72
    ACD/KOC (pH 7.4): 2245.43
    Polar Surface Area: 78 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 65.8±3.0 dyne/cm
    Molar Volume: 281.5±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-017  (Modified Grain method)
    Subcooled liquid VP: 8.71E-015 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):  0.05007
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  201.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.55E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.594E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -19.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4158
   Biowin2 (Non-Linear Model)     :   0.0118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8822  (months      )
   Biowin4 (Primary Survey Model) :   3.2898  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0646
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0167
 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):  1.16E-012 Pa (8.71E-015 mm Hg)
  Log Koa (Koawin est  ): 23.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.58E+006 
       Octanol/air (Koa) model:  1.24E+011 
   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 = 123.1830 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.042 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    :  1.012E+004
      Log Koc:  4.005 

 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 = 1.828 (BCF = 67.37)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  6.55E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.841E+018  hours   (7.672E+016 days)
    Half-Life from Model Lake : 2.009E+019  hours   (8.369E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       6.07e-007       2.08         1000       
   Water     8.32            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.42            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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