Found 185 results

Search term: MF = 'C_{21}H_{20}ClF_{3}N_{2}O_{4}'
ChemSpider 2D Image | 9-Chloro-N-ethyl-N-(2-oxo-2-{[2-(trifluoromethyl)phenyl]amino}ethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide | C21H20ClF3N2O4

9-Chloro-N-ethyl-N-(2-oxo-2-{[2-(trifluoromethyl)phenyl]amino}ethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

  • Molecular FormulaC21H20ClF3N2O4
  • Average mass456.843 Da
  • Monoisotopic mass456.106354 Da
  • ChemSpider ID10921034

More details:

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

2H-1,5-Benzodioxepin-7-carboxamide, 9-chloro-N-ethyl-3,4-dihydro-N-[2-oxo-2-[[2-(trifluoromethyl)phenyl]amino]ethyl]- [ACD/Index Name]
9-Chlor-N-ethyl-N-(2-oxo-2-{[2-(trifluormethyl)phenyl]amino}ethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-carboxamid [German] [ACD/IUPAC Name]
9-Chloro-N-ethyl-N-(2-oxo-2-{[2-(trifluoromethyl)phenyl]amino}ethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide [ACD/IUPAC Name]
9-Chloro-N-éthyl-N-(2-oxo-2-{[2-(trifluorométhyl)phényl]amino}éthyl)-3,4-dihydro-2H-1,5-benzodioxépine-7-carboxamide [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 636.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.0±3.0 kJ/mol
Flash Point: 338.6±31.5 °C
Index of Refraction: 1.569
Molar Refractivity: 108.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 463.16
ACD/KOC (pH 5.5): 2816.66
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 463.15
ACD/KOC (pH 7.4): 2816.62
Polar Surface Area: 68 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 330.8±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-012  (Modified Grain method)
    Subcooled liquid VP: 8.18E-010 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):  52.32
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9395 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.90E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.399E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -10.797  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.447
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0316
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2926  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2257  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0660
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7414
 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):  1.09E-007 Pa (8.18E-010 mm Hg)
  Log Koa (Koawin est  ): 12.447
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.5 
       Octanol/air (Koa) model:  0.687 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.3415 E-12 cm3/molecule-sec
      Half-Life =     0.422 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.065 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2598
      Log Koc:  3.415 

 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 = 0.567 (BCF = 3.687)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  3.9E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.212E+009  hours   (1.338E+008 days)
    Half-Life from Model Lake : 3.504E+010  hours   (1.46E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.00399         10.1         1000       
   Water     33.4            4.32e+003    1000       
   Soil      66.5            8.64e+003    1000       
   Sediment  0.0963          3.89e+004    0          
     Persistence Time: 2.25e+003 hr

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