ChemSpider 2D Image | 7-(4-Chlorobutyl)-3,3,6-trimethyl-2,3,4,7-tetrahydro-1H-indolo[2,3-c]quinoline | C22H27ClN2

7-(4-Chlorobutyl)-3,3,6-trimethyl-2,3,4,7-tetrahydro-1H-indolo[2,3-c]quinoline

  • Molecular FormulaC22H27ClN2
  • Average mass354.916 Da
  • Monoisotopic mass354.186279 Da
  • ChemSpider ID2940105

More details:






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

1H-Indolo[2,3-c]quinoline, 7-(4-chlorobutyl)-2,3,4,7-tetrahydro-3,3,6-trimethyl- [ACD/Index Name]
7-(4-Chlorbutyl)-3,3,6-trimethyl-2,3,4,7-tetrahydro-1H-indolo[2,3-c]chinolin [German] [ACD/IUPAC Name]
7-(4-Chlorobutyl)-3,3,6-triméthyl-2,3,4,7-tétrahydro-1H-indolo[2,3-c]quinoléine [French] [ACD/IUPAC Name]
7-(4-Chlorobutyl)-3,3,6-trimethyl-2,3,4,7-tetrahydro-1H-indolo[2,3-c]quinoline [ACD/IUPAC Name]
308105-88-6 [RN]
7-(4-chlorobutyl)-3,3,6-trimethyl-2,4-dihydro-1H-indolo[2,3-c]quinoline
AC1MVJ6W
AGN-PC-0KYYCW
c22h27cln2
MolPort-002-508-414
More...

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

ZINC02090438 [DBID]

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

Density: 1.2±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: 1.619
Molar Refractivity: 105.3±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.14
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 248.22
ACD/KOC (pH 5.5): 351.72
ACD/LogD (pH 7.4): 4.44
ACD/BCF (pH 7.4): 388.63
ACD/KOC (pH 7.4): 550.67
Polar Surface Area: 18 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 41.0±7.0 dyne/cm
Molar Volume: 300.2±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) =  7.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.89E-009  (Modified Grain method)
    Subcooled liquid VP: 2.39E-007 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):  0.0001059
       log Kow used: 7.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02146 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.715E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.76  (KowWin est)
  Log Kaw used:  -6.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0874
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3360  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5693  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2122
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1189
 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):  3.19E-005 Pa (2.39E-007 mm Hg)
  Log Koa (Koawin est  ): 13.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0941 
       Octanol/air (Koa) model:  23.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.773 
       Mackay model           :  0.883 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.5561 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.656 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.828 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.292E+006
      Log Koc:  6.111 

 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 = 3.769 (BCF = 5868)
       log Kow used: 7.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.403E+004  hours   (3085 days)
    Half-Life from Model Lake : 8.078E+005  hours   (3.366E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.00514         1.31         1000       
   Water     0.748           4.32e+003    1000       
   Soil      41              8.64e+003    1000       
   Sediment  58.3            3.89e+004    0          
     Persistence Time: 1.1e+004 hr




                    

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