ChemSpider 2D Image | N-(4-Chlorophenyl)-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indole-2-carboxamide | C18H16ClN3O

N-(4-Chlorophenyl)-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indole-2-carboxamide

  • Molecular FormulaC18H16ClN3O
  • Average mass325.792 Da
  • Monoisotopic mass325.098175 Da
  • ChemSpider ID811677

More details:

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

2H-Pyrido[4,3-b]indole-2-carboxamide, N-(4-chlorophenyl)-1,3,4,5-tetrahydro- [ACD/Index Name]
N-(4-Chlorophenyl)-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indole-2-carboxamide [ACD/IUPAC Name]
N-(4-Chlorophényl)-1,3,4,5-tétrahydro-2H-pyrido[4,3-b]indole-2-carboxamide [French] [ACD/IUPAC Name]
N-(4-Chlorphenyl)-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-carboxamid [German] [ACD/IUPAC Name]
1,3,4,5-Tetrahydro-pyrido[4,3-b]indole-2-carboxylic acid (4-chloro-phenyl)-amide
488121-31-9 [RN]
N-(4-chlorophenyl)-1,3,4,5-tetrahydropyrid[4,3-b]indole-2-carboxamide
N-(4-chlorophenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide

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

MLS000554042 [DBID]
SMR000146359 [DBID]
ZINC00523350 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 596.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.8±3.0 kJ/mol
    Flash Point: 314.3±30.1 °C
    Index of Refraction: 1.740
    Molar Refractivity: 92.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.63
    ACD/LogD (pH 5.5): 4.24
    ACD/BCF (pH 5.5): 985.98
    ACD/KOC (pH 5.5): 4837.40
    ACD/LogD (pH 7.4): 4.24
    ACD/BCF (pH 7.4): 985.80
    ACD/KOC (pH 7.4): 4836.51
    Polar Surface Area: 48 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 71.5±3.0 dyne/cm
    Molar Volume: 230.3±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.15E-011  (Modified Grain method)
    Subcooled liquid VP: 9.02E-009 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):  2.101
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33027 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 :   4.64E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.459E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -12.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4647
   Biowin2 (Non-Linear Model)     :   0.0450
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1977  (months      )
   Biowin4 (Primary Survey Model) :   3.1438  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2769
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5788
 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):  1.2E-006 Pa (9.02E-009 mm Hg)
  Log Koa (Koawin est  ): 16.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49 
       Octanol/air (Koa) model:  2.2E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.1433 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.575 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.294E+004
      Log Koc:  4.633 

 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 = 2.559 (BCF = 362.3)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.64E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.278E+011  hours   (9.49E+009 days)
    Half-Life from Model Lake : 2.485E+012  hours   (1.035E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       3.06e-006       1.15         1000       
   Water     8.17            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  4.27            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

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