ChemSpider 2D Image | (4S)-6-Chloro-4-(phenylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one | C17H9ClF3NO2

(4S)-6-Chloro-4-(phenylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one

  • Molecular FormulaC17H9ClF3NO2
  • Average mass351.707 Da
  • Monoisotopic mass351.027405 Da
  • ChemSpider ID418842

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4S)-6-Chlor-4-(phenylethinyl)-4-(trifluormethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-on [German] [ACD/IUPAC Name]
(4S)-6-Chloro-4-(phenylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one [ACD/IUPAC Name]
(4S)-6-Chloro-4-(phényléthynyl)-4-(trifluorométhyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one [French] [ACD/IUPAC Name]
2H-3,1-Benzoxazin-2-one, 6-chloro-1,4-dihydro-4-(2-phenylethynyl)-4-(trifluoromethyl)-, (4S)- [ACD/Index Name]
(-)-(S)-6-Chloro-4-phenylethynyl-4-trifluoromethyl-1,4-dihydro-2H-3,1-benzoxazin-2-one
6-Chloro-4-phenylethynyl-4-trifluoromethyl-1,4-dihydro-benzo[d][1,3]oxazin-2-one

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

AIDS088395 [DBID]
AIDS-088395 [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: 400.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.1±3.0 kJ/mol
Flash Point: 195.7±28.7 °C
Index of Refraction: 1.612
Molar Refractivity: 81.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.97
ACD/LogD (pH 5.5): 5.80
ACD/BCF (pH 5.5): 14938.33
ACD/KOC (pH 5.5): 33849.40
ACD/LogD (pH 7.4): 5.80
ACD/BCF (pH 7.4): 14917.81
ACD/KOC (pH 7.4): 33802.91
Polar Surface Area: 38 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 54.2±5.0 dyne/cm
Molar Volume: 234.0±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-008  (Modified Grain method)
    Subcooled liquid VP: 9.74E-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):  0.7503
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1541 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.11E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.332E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -6.680  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0280
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4990  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0104  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1972
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0077
 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):  0.00013 Pa (9.74E-007 mm Hg)
  Log Koa (Koawin est  ): 11.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0231 
       Octanol/air (Koa) model:  0.0437 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.455 
       Mackay model           :  0.649 
       Octanol/air (Koa) model:  0.777 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.5328 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.228 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.326830 E-17 cm3/molecule-sec
      Half-Life =     3.506 Days (at 7E11 mol/cm3)
      Half-Life =     84.154 Hrs
   Fraction sorbed to airborne particulates (phi): 0.552 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.881E+005
      Log Koc:  5.274 

 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 = 2.822 (BCF = 664.1)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.149E+005  hours   (8953 days)
    Half-Life from Model Lake : 2.344E+006  hours   (9.768E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  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       0.00933         2.39         1000       
   Water     4.37            4.32e+003    1000       
   Soil      87.8            8.64e+003    1000       
   Sediment  7.87            3.89e+004    0          
     Persistence Time: 6.58e+003 hr

Click to predict properties on the Chemicalize site


Advertisement