Found 169 results

Search term: MF = 'C_{22}H_{21}F_{3}N_{2}O_{4}S'

ChemSpider 2D Image | Methyl 6-ethoxy-9-methyl-11-thioxo-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-13-carboxylate | C22H21F3N2O4S

Methyl 6-ethoxy-9-methyl-11-thioxo-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate

  • Molecular FormulaC22H21F3N2O4S
  • Average mass466.473 Da
  • Monoisotopic mass466.117401 Da
  • ChemSpider ID13131657

More details:






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

2,6-Methano-2H-1,3,5-benzoxadiazocine-11-carboxylic acid, 10-ethoxy-3,4,5,6-tetrahydro-2-methyl-4-thioxo-3-[3-(trifluoromethyl)phenyl]-, methyl ester [ACD/Index Name]
6-Éthoxy-9-méthyl-11-thioxo-10-[3-(trifluorométhyl)phényl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]tridéca-2,4,6-triène-13-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 6-ethoxy-9-methyl-11-thioxo-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate [ACD/IUPAC Name]
Methyl-6-ethoxy-9-methyl-11-thioxo-10-[3-(trifluormethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-carboxylat [German] [ACD/IUPAC Name]
methyl 10-ethoxy-2-methyl-4-thioxo-3-[3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-2,6-methano-1,3,5-benzoxadiazocine-11-carboxylate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 512.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 264.0±32.9 °C
Index of Refraction: 1.618
Molar Refractivity: 114.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1317.80
ACD/KOC (pH 5.5): 5953.70
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1317.68
ACD/KOC (pH 7.4): 5953.13
Polar Surface Area: 92 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 57.7±5.0 dyne/cm
Molar Volume: 325.4±5.0 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) =  6.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-011  (Modified Grain method)
    Subcooled liquid VP: 2.07E-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):  0.07494
       log Kow used: 6.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5152e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.665E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.09  (KowWin est)
  Log Kaw used:  -8.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4693
   Biowin2 (Non-Linear Model)     :   0.5645
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4130  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3355  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4158
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3463
 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):  2.76E-007 Pa (2.07E-009 mm Hg)
  Log Koa (Koawin est  ): 14.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.9 
       Octanol/air (Koa) model:  47.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.9562 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.310 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8675
      Log Koc:  3.938 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.257E-007  L/mol-sec
  Kb Half-Life at pH 8: 1.747E+005  years  
  Kb Half-Life at pH 7: 1.747E+006  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.990 (BCF = 9783)
       log Kow used: 6.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.054E+006  hours   (3.356E+005 days)
    Half-Life from Model Lake : 8.787E+007  hours   (3.661E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.50  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.73  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       0.0105          2.62         1000       
   Water     1.38            4.32e+003    1000       
   Soil      48.9            8.64e+003    1000       
   Sediment  49.7            3.89e+004    0          
     Persistence Time: 9.73e+003 hr




                    

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