ChemSpider 2D Image | N-[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl]-6-chloro-1,3,4,9-tetrahydro-2H-beta-carboline-2-carboxamide | C21H19ClN4O4

N-[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl]-6-chloro-1,3,4,9-tetrahydro-2H-β-carboline-2-carboxamide

  • Molecular FormulaC21H19ClN4O4
  • Average mass426.853 Da
  • Monoisotopic mass426.109497 Da
  • ChemSpider ID21371568

More details:






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

2H-Pyrido[3,4-b]indole-2-carboxamide, N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-6-chloro-1,3,4,9-tetrahydro- [ACD/Index Name]
N-[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl]-6-chlor-1,3,4,9-tetrahydro-2H-β-carbolin-2-carboxamid [German] [ACD/IUPAC Name]
N-[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl]-6-chloro-1,3,4,9-tetrahydro-2H-β-carboline-2-carboxamide [ACD/IUPAC Name]
N-[2-(1,3-Benzodioxol-5-ylamino)-2-oxoéthyl]-6-chloro-1,3,4,9-tétrahydro-2H-β-carboline-2-carboxamide [French] [ACD/IUPAC Name]
1010935-51-9 [RN]
6-Chloro-1,3,4,9-tetrahydro-β-carboline-2-carboxylic acid (benzo[1,3]dioxol-5-ylcarbamoylmethyl)-amide
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 733.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.0±3.0 kJ/mol
Flash Point: 397.4±32.9 °C
Index of Refraction: 1.730
Molar Refractivity: 112.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 162.10
ACD/KOC (pH 5.5): 1328.50
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 162.08
ACD/KOC (pH 7.4): 1328.34
Polar Surface Area: 96 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 77.1±3.0 dyne/cm
Molar Volume: 280.4±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  684.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72E-016  (Modified Grain method)
    Subcooled liquid VP: 4.23E-013 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):  9.052
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.80097 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.308E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -20.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.603
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8905
   Biowin2 (Non-Linear Model)     :   0.9368
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8040  (months      )
   Biowin4 (Primary Survey Model) :   3.3577  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0077
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6938
 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):  5.64E-011 Pa (4.23E-013 mm Hg)
  Log Koa (Koawin est  ): 23.603
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.32E+004 
       Octanol/air (Koa) model:  9.84E+010 
   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 = 335.1996 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.975 Min
   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    :  1.577E+004
      Log Koc:  4.198 

 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 = 1.430 (BCF = 26.89)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.369E+019  hours   (1.404E+018 days)
    Half-Life from Model Lake : 3.676E+020  hours   (1.532E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       9.03e-010       0.766        1000       
   Water     12.1            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  0.179           1.3e+004     0          
     Persistence Time: 2.56e+003 hr




                    

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