ChemSpider 2D Image | Methyl (3S)-2-(chloroacetyl)-1,1-dimethyl-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylate | C17H19ClN2O3

Methyl (3S)-2-(chloroacetyl)-1,1-dimethyl-2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylate

  • Molecular FormulaC17H19ClN2O3
  • Average mass334.797 Da
  • Monoisotopic mass334.108429 Da
  • ChemSpider ID5024612

  • defined stereocentres - 1 of 1 defined stereocentres

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

(3S)-2-(2-chloro-1-oxoethyl)-1,1-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylic acid methyl ester
(3S)-2-(2-Chloroacétyl)-1,1-diméthyl-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, 2-(2-chloroacetyl)-2,3,4,9-tetrahydro-1,1-dimethyl-, methyl ester, (3S)- [ACD/Index Name]
Methyl (3S)-2-(chloroacetyl)-1,1-dimethyl-2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylate [ACD/IUPAC Name]
Methyl-(3S)-2-(chloracetyl)-1,1-dimethyl-2,3,4,9-tetrahydro-1H-β-carbolin-3-carboxylat [German] [ACD/IUPAC Name]
(3S)-2-(2-chloroacetyl)-1,1-dimethyl-4,9-dihydro-3H-β-carboline-3-carboxylic acid methyl ester
(S)-methyl 2-(2-chloroacetyl)-1,1-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
449797-13-1 [RN]
AC1O73YX
BRD-K78062244-001-05-7
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04029308 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 511.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.2±3.0 kJ/mol
    Flash Point: 263.0±30.1 °C
    Index of Refraction: 1.602
    Molar Refractivity: 88.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.63
    ACD/LogD (pH 5.5): 3.06
    ACD/BCF (pH 5.5): 124.00
    ACD/KOC (pH 5.5): 1096.71
    ACD/LogD (pH 7.4): 3.06
    ACD/BCF (pH 7.4): 124.00
    ACD/KOC (pH 7.4): 1096.71
    Polar Surface Area: 62 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 50.6±3.0 dyne/cm
    Molar Volume: 258.4±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-009  (Modified Grain method)
    Subcooled liquid VP: 9.19E-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):  15.98
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74.122 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.336E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -12.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.516
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7318
   Biowin2 (Non-Linear Model)     :   0.8835
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0851  (months      )
   Biowin4 (Primary Survey Model) :   3.4765  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2954
   Biowin6 (MITI Non-Linear Model):   0.0344
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5856
 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):  1.23E-005 Pa (9.19E-008 mm Hg)
  Log Koa (Koawin est  ): 15.516
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.245 
       Octanol/air (Koa) model:  805 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.898 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.0000 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.141E+004
      Log Koc:  4.057 

 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 = 1.716 (BCF = 52.03)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.04E+011  hours   (4.334E+009 days)
    Half-Life from Model Lake : 1.135E+012  hours   (4.728E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       7.17e-007       1.17         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.355           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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