Found 1622 results

Search term: MF = 'C_{18}H_{17}Cl_{2}NO_{4}'
ChemSpider 2D Image | 4-(2,3-Dichlorophenyl)-5,6,7-trimethoxy-3,4-dihydro-2(1H)-quinolinone | C18H17Cl2NO4

4-(2,3-Dichlorophenyl)-5,6,7-trimethoxy-3,4-dihydro-2(1H)-quinolinone

  • Molecular FormulaC18H17Cl2NO4
  • Average mass382.238 Da
  • Monoisotopic mass381.053467 Da
  • ChemSpider ID2246321

More details:

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

2(1H)-Quinolinone, 4-(2,3-dichlorophenyl)-3,4-dihydro-5,6,7-trimethoxy- [ACD/Index Name]
4-(2,3-Dichlorophényl)-5,6,7-triméthoxy-3,4-dihydro-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
4-(2,3-Dichlorophenyl)-5,6,7-trimethoxy-3,4-dihydro-2(1H)-quinolinone [ACD/IUPAC Name]
4-(2,3-Dichlorphenyl)-5,6,7-trimethoxy-3,4-dihydro-2(1H)-chinolinon [German] [ACD/IUPAC Name]
4-(2,3-dichlorophenyl)-5,6,7-trimethoxy-1,3,4-trihydroquinolin-2-one
4-(2,3-dichlorophenyl)-5,6,7-trimethoxy-3,4-dihydroquinolin-2(1H)-one
MFCD06006121

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

Density: 1.3±0.1 g/cm3
Boiling Point: 485.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 247.1±28.7 °C
Index of Refraction: 1.580
Molar Refractivity: 96.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 500.91
ACD/KOC (pH 5.5): 2979.13
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 500.93
ACD/KOC (pH 7.4): 2979.21
Polar Surface Area: 57 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 288.9±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.2E-011  (Modified Grain method)
    Subcooled liquid VP: 8.03E-009 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):  4.432
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.099055 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.036E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -11.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8613
   Biowin2 (Non-Linear Model)     :   0.9724
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6378  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3338  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3437
   Biowin6 (MITI Non-Linear Model):   0.0450
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8241
 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):  1.07E-006 Pa (8.03E-009 mm Hg)
  Log Koa (Koawin est  ): 15.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.8 
       Octanol/air (Koa) model:  614 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.9164 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.366E+004
      Log Koc:  4.135 

 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 = 1.959 (BCF = 90.97)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.147E+010  hours   (1.728E+009 days)
    Half-Life from Model Lake : 4.524E+011  hours   (1.885E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       8.17e-006       1.22         1000       
   Water     4.93            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.467           3.89e+004    0          
     Persistence Time: 7.5e+003 hr

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