ChemSpider 2D Image | 8-Chloro-3-[(diallylamino)methyl]-2-methyl-4(1H)-quinolinone | C17H19ClN2O

8-Chloro-3-[(diallylamino)methyl]-2-methyl-4(1H)-quinolinone

  • Molecular FormulaC17H19ClN2O
  • Average mass302.799 Da
  • Monoisotopic mass302.118591 Da
  • ChemSpider ID1282175

More details:

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

4(1H)-Quinolinone, 8-chloro-3-[(di-2-propen-1-ylamino)methyl]-2-methyl- [ACD/Index Name]
8-Chlor-3-[(diallylamino)methyl]-2-methyl-4(1H)-chinolinon [German] [ACD/IUPAC Name]
8-Chloro-3-[(diallylamino)méthyl]-2-méthyl-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
8-Chloro-3-[(diallylamino)methyl]-2-methyl-4(1H)-quinolinone [ACD/IUPAC Name]
3-[(diprop-2-enylamino)methyl]-8-chloro-2-methylquinolin-4-ol
3-[[bis(prop-2-enyl)amino]methyl]-8-chloro-2-methyl-1H-quinolin-4-one
786670-02-8 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 407.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 199.9±28.7 °C
Index of Refraction: 1.562
Molar Refractivity: 86.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.18
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 455.66
ACD/KOC (pH 5.5): 1783.41
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 2083.77
ACD/KOC (pH 7.4): 8155.60
Polar Surface Area: 32 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 267.6±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-007  (Modified Grain method)
    Subcooled liquid VP: 6.06E-006 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):  626.7
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  657.58 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.44E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.367E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -9.653  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4474
   Biowin2 (Non-Linear Model)     :   0.0089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1040  (months      )
   Biowin4 (Primary Survey Model) :   3.0433  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0829
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1313
 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):  0.000808 Pa (6.06E-006 mm Hg)
  Log Koa (Koawin est  ): 12.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00371 
       Octanol/air (Koa) model:  0.516 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.118 
       Mackay model           :  0.229 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.7243 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.590 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.084579 E-17 cm3/molecule-sec
      Half-Life =     0.114 Days (at 7E11 mol/cm3)
      Half-Life =      2.727 Hrs
   Fraction sorbed to airborne particulates (phi): 0.174 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7885
      Log Koc:  3.897 

 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 = 1.359 (BCF = 22.86)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  5.44E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.873E+008  hours   (7.803E+006 days)
    Half-Life from Model Lake : 2.043E+009  hours   (8.513E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       3.47e-005       0.823        1000       
   Water     12.9            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.155           1.3e+004     0          
     Persistence Time: 2.49e+003 hr

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