ChemSpider 2D Image | 3-[(2,4-Dichloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)oxy]-N,N-dimethyl-1-propanamine | C19H24Cl2N2O

3-[(2,4-Dichloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)oxy]-N,N-dimethyl-1-propanamine

  • Molecular FormulaC19H24Cl2N2O
  • Average mass367.313 Da
  • Monoisotopic mass366.126556 Da
  • ChemSpider ID27231

More details:

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

1-Propanamine, 3-[(2,4-dichloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)oxy]-N,N-dimethyl- [ACD/Index Name]
3-[(2,4-Dichlor-7,8,9,10-tetrahydro-6H-cyclohepta[b]chinolin-11-yl)oxy]-N,N-dimethyl-1-propanamin [German] [ACD/IUPAC Name]
3-[(2,4-Dichloro-7,8,9,10-tétrahydro-6H-cyclohepta[b]quinoléin-11-yl)oxy]-N,N-diméthyl-1-propanamine [French] [ACD/IUPAC Name]
3-[(2,4-Dichloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)oxy]-N,N-dimethyl-1-propanamine [ACD/IUPAC Name]
[3-({2,4-dichloro-6H,7H,8H,9H,10H-cyclohepta[b]quinolin-11-yl}oxy)propyl]dimethylamine
18833-64-2 [RN]
2,4-Dichloro-11-(3-(dimethylamino)propoxy)-7,8,9,10-tetrahydro-6H-cyclohepta(b)quinoline
2,4-DICHLORO-11-(3-(DIMETHYLAMINO)PROPOXY)-7,8,9,10-TETRAHYDRO-6H-CYCLOHEPTA[B]QUINOLINE
2,4-Dichloro-11-[3-(dimethylamino)propoxy]-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline
5-21-03-00530 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1491784 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 497.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 254.9±28.7 °C
Index of Refraction: 1.592
Molar Refractivity: 102.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 3.99
ACD/KOC (pH 5.5): 12.99
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 57.92
ACD/KOC (pH 7.4): 188.33
Polar Surface Area: 25 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 302.5±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) =  6.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-008  (Modified Grain method)
    Subcooled liquid VP: 5.82E-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):  0.2738
       log Kow used: 6.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6923 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-011  atm-m3/mole
   Group Method:   3.62E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.030E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.16  (KowWin est)
  Log Kaw used:  -8.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2438
   Biowin2 (Non-Linear Model)     :   0.0063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5116  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6392  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1446
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7410
 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):  7.76E-005 Pa (5.82E-007 mm Hg)
  Log Koa (Koawin est  ): 15.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0387 
       Octanol/air (Koa) model:  354 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.583 
       Mackay model           :  0.756 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.0567 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.078 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.669 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.67E+005
      Log Koc:  5.754 

 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 = 4.040 (BCF = 1.097e+004)
       log Kow used: 6.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:   3.1E+006  hours   (1.292E+005 days)
    Half-Life from Model Lake : 3.382E+007  hours   (1.409E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.96  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       0.000966        2.16         1000       
   Water     1.06            4.32e+003    1000       
   Soil      57.3            8.64e+003    1000       
   Sediment  41.6            3.89e+004    0          
     Persistence Time: 1.29e+004 hr

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