ChemSpider 2D Image | 9-(2-Methyl-1,3-thiazol-4-yl)-10-(trifluoromethyl)-3,4-dihydro-2H,8H-[1,4]dioxepino[2,3-h]chromen-8-one | C17H12F3NO4S

9-(2-Methyl-1,3-thiazol-4-yl)-10-(trifluoromethyl)-3,4-dihydro-2H,8H-[1,4]dioxepino[2,3-h]chromen-8-one

  • Molecular FormulaC17H12F3NO4S
  • Average mass383.342 Da
  • Monoisotopic mass383.043915 Da
  • ChemSpider ID1732398

More details:

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

2H,8H-Pyrano[2,3-g]-1,5-benzodioxepin-8-one, 3,4-dihydro-9-(2-methyl-4-thiazolyl)-10-(trifluoromethyl)- [ACD/Index Name]
9-(2-Methyl-1,3-thiazol-4-yl)-10-(trifluormethyl)-3,4-dihydro-2H,8H-[1,4]dioxepino[2,3-h]chromen-8-on [German] [ACD/IUPAC Name]
9-(2-Methyl-1,3-thiazol-4-yl)-10-(trifluoromethyl)-3,4-dihydro-2H,8H-[1,4]dioxepino[2,3-h]chromen-8-one [ACD/IUPAC Name]
9-(2-Méthyl-1,3-thiazol-4-yl)-10-(trifluorométhyl)-3,4-dihydro-2H,8H-[1,4]dioxépino[2,3-h]chromén-8-one [French] [ACD/IUPAC Name]
9-(2-methyl-1,3-thiazol-4-yl)-10-(trifluoromethyl)-2H,3H,4H,8H-[1,4]dioxepino[2,3-h]chromen-8-one

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

ZINC03186183 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 468.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.0±3.0 kJ/mol
Flash Point: 236.9±28.7 °C
Index of Refraction: 1.584
Molar Refractivity: 85.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 283.96
ACD/KOC (pH 5.5): 1984.33
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 284.05
ACD/KOC (pH 7.4): 1984.95
Polar Surface Area: 86 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 256.0±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.51E-009  (Modified Grain method)
    Subcooled liquid VP: 4.55E-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):  24.77
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  703.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.90E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.733E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -9.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.188
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9360
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7157  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9003  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1328
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3018
 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):  6.07E-005 Pa (4.55E-007 mm Hg)
  Log Koa (Koawin est  ): 12.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0495 
       Octanol/air (Koa) model:  0.378 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.641 
       Mackay model           :  0.798 
       Octanol/air (Koa) model:  0.968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 256.2867 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.501 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    30.384998 E-17 cm3/molecule-sec
      Half-Life =     0.038 Days (at 7E11 mol/cm3)
      Half-Life =     54.311 Min
   Fraction sorbed to airborne particulates (phi): 0.72 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  60.79
      Log Koc:  1.784 

 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 = 1.279 (BCF = 19.01)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  5.9E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.943E+008  hours   (8.095E+006 days)
    Half-Life from Model Lake :  2.12E+009  hours   (8.831E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       5.58e-005       0.475        1000       
   Water     11.2            4.32e+003    1000       
   Soil      88.7            8.64e+003    1000       
   Sediment  0.117           3.89e+004    0          
     Persistence Time: 4.95e+003 hr

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