ChemSpider 2D Image | 2-[5-(2-Chlorophenyl)-2H-tetrazol-2-yl]-1-(2,8-dimethyl-1,2,3,4,4a,9b-hexahydro-5H-pyrido[4,3-b]indol-5-yl)ethanone | C22H23ClN6O

2-[5-(2-Chlorophenyl)-2H-tetrazol-2-yl]-1-(2,8-dimethyl-1,2,3,4,4a,9b-hexahydro-5H-pyrido[4,3-b]indol-5-yl)ethanone

  • Molecular FormulaC22H23ClN6O
  • Average mass422.911 Da
  • Monoisotopic mass422.162201 Da
  • ChemSpider ID4216399

More details:

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

2-[5-(2-Chlorophenyl)-2H-tetrazol-2-yl]-1-(2,8-dimethyl-1,2,3,4,4a,9b-hexahydro-5H-pyrido[4,3-b]indol-5-yl)ethanone [ACD/IUPAC Name]
2-[5-(2-Chlorophényl)-2H-tétrazol-2-yl]-1-(2,8-diméthyl-1,2,3,4,4a,9b-hexahydro-5H-pyrido[4,3-b]indol-5-yl)éthanone [French] [ACD/IUPAC Name]
2-[5-(2-Chlorphenyl)-2H-tetrazol-2-yl]-1-(2,8-dimethyl-1,2,3,4,4a,9b-hexahydro-5H-pyrido[4,3-b]indol-5-yl)ethanon [German] [ACD/IUPAC Name]
Ethanone, 2-[5-(2-chlorophenyl)-2H-tetrazol-2-yl]-1-(1,2,3,4,4a,9b-hexahydro-2,8-dimethyl-5H-pyrido[4,3-b]indol-5-yl)- [ACD/Index Name]
1-(2,8-dimethylpiperidino[4,3-b]indolin-5-yl)-2-[5-(2-chlorophenyl)(1,2,3,4-tetraazol-2-yl)]ethan-1-one
2-[5-(2-Chloro-phenyl)-tetrazol-2-yl]-1-(2,8-dimethyl-1,2,3,4,4a,9b-hexahydro-pyrido[4,3-b]indol-5-yl)-ethanone
5-{[5-(2-chlorophenyl)-2H-tetrazol-2-yl]acetyl}-2,8-dimethyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole

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

A2893/0121839 [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: 655.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.5±3.0 kJ/mol
Flash Point: 350.2±34.3 °C
Index of Refraction: 1.725
Molar Refractivity: 117.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.30
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 2.74
ACD/KOC (pH 7.4): 22.76
Polar Surface Area: 67 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 56.9±7.0 dyne/cm
Molar Volume: 295.3±7.0 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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-012  (Modified Grain method)
    Subcooled liquid VP: 3.88E-010 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):  11.86
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  227.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.226E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -13.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.627
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4780
   Biowin2 (Non-Linear Model)     :   0.0326
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5993  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8526  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2874
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7042
 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):  5.17E-008 Pa (3.88E-010 mm Hg)
  Log Koa (Koawin est  ): 16.627
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  58 
       Octanol/air (Koa) model:  1.04E+004 
   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 = 119.8957 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.071 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    :  1.789E+006
      Log Koc:  6.253 

 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 = 1.346 (BCF = 22.18)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.561E+012  hours   (1.9E+011 days)
    Half-Life from Model Lake : 4.975E+013  hours   (2.073E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       2.56e-006       2.14         1000       
   Water     9.98            4.32e+003    1000       
   Soil      89.9            8.64e+003    1000       
   Sediment  0.126           3.89e+004    0          
     Persistence Time: 5.32e+003 hr

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