ChemSpider 2D Image | 1-(2,4-Difluorophenyl)-2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.0~2,7~]undeca-2,4,6-trien-5-yl)sulfanyl]ethanone | C19H19F2N3OS

1-(2,4-Difluorophenyl)-2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-5-yl)sulfanyl]ethanone

  • Molecular FormulaC19H19F2N3OS
  • Average mass375.435 Da
  • Monoisotopic mass375.121704 Da
  • ChemSpider ID4993327

More details:

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

1-(2,4-Difluorophenyl)-2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-5-yl)sulfanyl]ethanone [ACD/IUPAC Name]
1-(2,4-Difluorophényl)-2-[(8,11,11-triméthyl-3,4,6-triazatricyclo[6.2.1.02,7]undéca-2,4,6-trién-5-yl)sulfanyl]éthanone [French] [ACD/IUPAC Name]
1-(2,4-Difluorphenyl)-2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-5-yl)sulfanyl]ethanon [German] [ACD/IUPAC Name]
Ethanone, 1-(2,4-difluorophenyl)-2-[(5,6,7,8-tetrahydro-5,9,9-trimethyl-5,8-methano-1,2,4-benzotriazin-3-yl)thio]- [ACD/Index Name]

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

ASN 12726738 [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: 514.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 265.2±32.9 °C
Index of Refraction: 1.610
Molar Refractivity: 95.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 4.63
ACD/BCF (pH 5.5): 1929.70
ACD/KOC (pH 5.5): 7822.49
ACD/LogD (pH 7.4): 4.63
ACD/BCF (pH 7.4): 1929.80
ACD/KOC (pH 7.4): 7822.87
Polar Surface Area: 81 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 59.8±5.0 dyne/cm
Molar Volume: 275.1±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) =  6.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-008  (Modified Grain method)
    Subcooled liquid VP: 7.58E-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):  0.002279
       log Kow used: 6.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.040852 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.43E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.447E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.85  (KowWin est)
  Log Kaw used:  -8.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.6540
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8085  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9511  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0357
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9239
 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):  0.000101 Pa (7.58E-007 mm Hg)
  Log Koa (Koawin est  ): 15.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0297 
       Octanol/air (Koa) model:  451 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.517 
       Mackay model           :  0.704 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.0656 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.419 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.611 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.341E+004
      Log Koc:  4.638 

 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 = 3.732 (BCF = 5400)
       log Kow used: 6.85 (estimated)

 Volatilization from Water:
    Henry LC:  9.43E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.203E+007  hours   (5.013E+005 days)
    Half-Life from Model Lake : 1.312E+008  hours   (5.468E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.77  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.99  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       0.000213        4.03         1000       
   Water     0.69            4.32e+003    1000       
   Soil      53.8            8.64e+003    1000       
   Sediment  45.5            3.89e+004    0          
     Persistence Time: 1.45e+004 hr

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