Found 812 results

Search term: MF = 'C_{26}H_{20}ClFN_{2}O_{4}'
ChemSpider 2D Image | N-(4-Chlorobenzyl)-3-fluoro-N-[(7-oxo-2,3,6,7-tetrahydro[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzamide | C26H20ClFN2O4

N-(4-Chlorobenzyl)-3-fluoro-N-[(7-oxo-2,3,6,7-tetrahydro[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzamide

  • Molecular FormulaC26H20ClFN2O4
  • Average mass478.899 Da
  • Monoisotopic mass478.109558 Da
  • ChemSpider ID1210580

More details:

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

Benzamide, N-[(4-chlorophenyl)methyl]-3-fluoro-N-[(2,3,6,7-tetrahydro-7-oxo-1,4-dioxino[2,3-g]quinolin-8-yl)methyl]- [ACD/Index Name]
N-(4-Chlorbenzyl)-3-fluor-N-[(7-oxo-2,3,6,7-tetrahydro[1,4]dioxino[2,3-g]chinolin-8-yl)methyl]benzamid [German] [ACD/IUPAC Name]
N-(4-Chlorobenzyl)-3-fluoro-N-[(7-oxo-2,3,6,7-tétrahydro[1,4]dioxino[2,3-g]quinoléin-8-yl)méthyl]benzamide [French] [ACD/IUPAC Name]
N-(4-Chlorobenzyl)-3-fluoro-N-[(7-oxo-2,3,6,7-tetrahydro[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzamide [ACD/IUPAC Name]

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

ASN 05110506 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 702.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.9±3.0 kJ/mol
Flash Point: 378.9±32.9 °C
Index of Refraction: 1.636
Molar Refractivity: 124.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 851.95
ACD/KOC (pH 5.5): 4356.99
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 851.83
ACD/KOC (pH 7.4): 4356.38
Polar Surface Area: 68 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 346.6±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-015  (Modified Grain method)
    Subcooled liquid VP: 3.24E-012 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):  0.4528
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45367 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.234E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -15.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2685
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3499  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4817  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1206
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0304
 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):  4.32E-010 Pa (3.24E-012 mm Hg)
  Log Koa (Koawin est  ): 17.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.94E+003 
       Octanol/air (Koa) model:  1.18E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.7900 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.839 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.229E+004
      Log Koc:  4.348 

 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 = 1.299 (BCF = 19.92)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.35E+013  hours   (2.646E+012 days)
    Half-Life from Model Lake : 6.927E+014  hours   (2.886E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       3.03e-005       1.3          1000       
   Water     10.8            4.32e+003    1000       
   Soil      89.1            8.64e+003    1000       
   Sediment  0.119           3.89e+004    0          
     Persistence Time: 5.09e+003 hr

Click to predict properties on the Chemicalize site


Advertisement