ChemSpider 2D Image | 4-(2-Chlorophenyl)-6,7-dimethyl-3,4-dihydro-2(1H)-quinolinone | C17H16ClNO

4-(2-Chlorophenyl)-6,7-dimethyl-3,4-dihydro-2(1H)-quinolinone

  • Molecular FormulaC17H16ClNO
  • Average mass285.768 Da
  • Monoisotopic mass285.092041 Da
  • ChemSpider ID543147

More details:

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

2(1H)-Quinolinone, 4-(2-chlorophenyl)-3,4-dihydro-6,7-dimethyl- [ACD/Index Name]
4-(2-Chlorophényl)-6,7-diméthyl-3,4-dihydro-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
4-(2-Chlorophenyl)-6,7-dimethyl-3,4-dihydro-2(1H)-quinolinone [ACD/IUPAC Name]
4-(2-Chlorphenyl)-6,7-dimethyl-3,4-dihydro-2(1H)-chinolinon [German] [ACD/IUPAC Name]
347315-68-8 [RN]
4-(2-chlorophenyl)-6,7-dimethyl-1,3,4-trihydroquinolin-2-one
4-(2-Chloro-phenyl)-6,7-dimethyl-3,4-dihydro-1H-quinolin-2-one
4-(2-CHLOROPHENYL)-6,7-DIMETHYL-3,4-DIHYDRO-1H-QUINOLIN-2-ONE
4-(2-chlorophenyl)-6,7-dimethyl-3,4-dihydroquinolin-2(1H)-one
5998-48-1 [RN]

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

A2552/0108666 [DBID]
BAS 04378274 [DBID]
ChemDiv1_023984 [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: 427.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 212.5±28.7 °C
Index of Refraction: 1.597
Molar Refractivity: 80.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2736.69
ACD/KOC (pH 5.5): 10044.93
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2737.03
ACD/KOC (pH 7.4): 10046.15
Polar Surface Area: 29 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 237.5±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.8E-009  (Modified Grain method)
    Subcooled liquid VP: 3.78E-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):  2.634
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3111 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.708E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -8.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8032
   Biowin2 (Non-Linear Model)     :   0.7954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0823  (months      )
   Biowin4 (Primary Survey Model) :   3.2699  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1370
   Biowin6 (MITI Non-Linear Model):   0.0383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6516
 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):  5.04E-005 Pa (3.78E-007 mm Hg)
  Log Koa (Koawin est  ): 12.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0595 
       Octanol/air (Koa) model:  0.673 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.683 
       Mackay model           :  0.826 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.1670 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.207 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.754 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.311E+004
      Log Koc:  4.118 

 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 = 2.682 (BCF = 480.8)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.519E+006  hours   (1.883E+005 days)
    Half-Life from Model Lake :  4.93E+007  hours   (2.054E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       0.00376         4.41         1000       
   Water     8.05            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  6.15            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

Click to predict properties on the Chemicalize site


Advertisement