ChemSpider 2D Image | 11h-indolo(3,2-c)quinoline-11-propanamine, 3-chloro-8-methoxy-n,n-dimethyl-, 5-oxide | C21H22ClN3O2

11h-indolo(3,2-c)quinoline-11-propanamine, 3-chloro-8-methoxy-n,n-dimethyl-, 5-oxide

  • Molecular FormulaC21H22ClN3O2
  • Average mass383.871 Da
  • Monoisotopic mass383.140045 Da
  • ChemSpider ID168513

More details:






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

11h-indolo(3,2-c)quinoline-11-propanamine, 3-chloro-8-methoxy-n,n-dimethyl-, 5-oxide
11H-Indolo[3,2-c]quinoline-11-propanamine, 3-chloro-8-methoxy-N,N-dimethyl-, 5-oxide [ACD/Index Name]
3-(3-Chlor-8-methoxy-5-oxido-11H-indolo[3,2-c]chinolin-11-yl)-N,N-dimethyl-1-propanamin [German] [ACD/IUPAC Name]
3-(3-Chloro-8-methoxy-5-oxido-11H-indolo[3,2-c]quinolin-11-yl)-N,N-dimethyl-1-propanamine [ACD/IUPAC Name]
3-(3-Chloro-8-méthoxy-5-oxydo-11H-indolo[3,2-c]quinoléin-11-yl)-N,N-diméthyl-1-propanamine [French] [ACD/IUPAC Name]
65352-97-8 [RN]
Chloro-3-(dimethylamino-3-propyl)-11-methoxy-8-indolo(3,2-c)quinoline-N(5)-oxide
CHLORO-3-(DIMETHYLAMINO-3-PROPYL)-11-METHOXY-8-INDOLO[3,2-C]QUINOLINE-N(5)-OXIDE

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

CM 6606 [DBID]
CM-6606 [DBID]
SF 6606 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 537.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 279.0±32.9 °C
Index of Refraction: 1.636
Molar Refractivity: 107.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.33
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 3.42
ACD/KOC (pH 7.4): 28.96
Polar Surface Area: 43 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 46.0±7.0 dyne/cm
Molar Volume: 299.3±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.12E-012  (Modified Grain method)
    Subcooled liquid VP: 8.16E-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):  0.5026
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0372 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.167E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1033
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5743  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6282  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1942
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3666
 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):  1.09E-007 Pa (8.16E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.6 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 247.8354 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.518 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.109E+005
      Log Koc:  5.614 

 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 = 2.705 (BCF = 506.7)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  6.17E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.863E+008  hours   (7.761E+006 days)
    Half-Life from Model Lake : 2.032E+009  hours   (8.467E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.00599         1.04         1000       
   Water     4.96            4.32e+003    1000       
   Soil      88.8            8.64e+003    1000       
   Sediment  6.21            3.89e+004    0          
     Persistence Time: 5.82e+003 hr




                    

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