ChemSpider 2D Image | Methyl 1-(2-bromophenyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylate | C19H17BrN2O2

Methyl 1-(2-bromophenyl)-2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylate

  • Molecular FormulaC19H17BrN2O2
  • Average mass385.254 Da
  • Monoisotopic mass384.047333 Da
  • ChemSpider ID2723776

More details:

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

1-(2-Bromophényl)-2,3,4,9-tétrahydro-1H-β-carboline-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-Pyrido[3,4-b]indole-3-carboxylic acid, 1-(2-bromophenyl)-2,3,4,9-tetrahydro-, methyl ester [ACD/Index Name]
Methyl 1-(2-bromophenyl)-2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylate [ACD/IUPAC Name]
Methyl-1-(2-bromphenyl)-2,3,4,9-tetrahydro-1H-β-carbolin-3-carboxylat [German] [ACD/IUPAC Name]
528523-10-6 [RN]
AC1MQV14
AC1Q43VT
AGN-PC-0JYZXC
methyl (1R,3R)-1-(2-bromophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
methyl 1-(2-bromophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 513.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.5±3.0 kJ/mol
    Flash Point: 264.5±30.1 °C
    Index of Refraction: 1.661
    Molar Refractivity: 97.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.14
    ACD/LogD (pH 5.5): 1.96
    ACD/BCF (pH 5.5): 5.59
    ACD/KOC (pH 5.5): 29.41
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 262.98
    ACD/KOC (pH 7.4): 1383.76
    Polar Surface Area: 54 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 262.7±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-010  (Modified Grain method)
    Subcooled liquid VP: 3.03E-008 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):  14.1
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4302 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.125E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -11.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8365
   Biowin2 (Non-Linear Model)     :   0.8357
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3016  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3421  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1229
   Biowin6 (MITI Non-Linear Model):   0.0190
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2930
 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):  4.04E-006 Pa (3.03E-008 mm Hg)
  Log Koa (Koawin est  ): 15.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.743 
       Octanol/air (Koa) model:  384 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 290.7649 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.486 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.904E+005
      Log Koc:  5.280 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.628E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.333  days   
  Kb Half-Life at pH 7:       4.746  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.398 (BCF = 250)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.007E+009  hours   (2.92E+008 days)
    Half-Life from Model Lake : 7.644E+010  hours   (3.185E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       4.94e-005       0.883        1000       
   Water     10.9            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  2.7             8.1e+003     0          
     Persistence Time: 1.89e+003 hr

    Click to predict properties on the Chemicalize site


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