ChemSpider 2D Image | (3E)-6-Chloro-3-[2-(3-methyl-5-phenyl-2-thienyl)-2-oxoethylidene]-3,4-dihydro-2H-1,4-benzoxazin-2-one | C21H14ClNO3S

(3E)-6-Chloro-3-[2-(3-methyl-5-phenyl-2-thienyl)-2-oxoethylidene]-3,4-dihydro-2H-1,4-benzoxazin-2-one

  • Molecular FormulaC21H14ClNO3S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5275829

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-6-Chlor-3-[2-(3-methyl-5-phenyl-2-thienyl)-2-oxoethyliden]-3,4-dihydro-2H-1,4-benzoxazin-2-on [German] [ACD/IUPAC Name]
(3E)-6-Chloro-3-[2-(3-methyl-5-phenyl-2-thienyl)-2-oxoethylidene]-3,4-dihydro-2H-1,4-benzoxazin-2-one [ACD/IUPAC Name]
(3E)-6-Chloro-3-[2-(3-méthyl-5-phényl-2-thiényl)-2-oxoéthylidène]-3,4-dihydro-2H-1,4-benzoxazin-2-one [French] [ACD/IUPAC Name]
2H-1,4-Benzoxazin-2-one, 6-chloro-3,4-dihydro-3-[2-(3-methyl-5-phenyl-2-thienyl)-2-oxoethylidene]-, (3E)- [ACD/Index Name]
(3E)-6-chloro-3-[2-(3-methyl-5-phenylthiophen-2-yl)-2-oxoethylidene]-3,4-dihydro-2H-1,4-benzoxazin-2-one
(3E)-6-chloro-3-[2-(3-methyl-5-phenylthiophen-2-yl)-2-oxoethylidene]-4H-1,4-benzoxazin-2-one
500148-01-6 [RN]

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

ZINC02359544 [DBID]

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-012  (Modified Grain method)
    Subcooled liquid VP: 3.21E-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):  95.77
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.254 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Halides
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.91E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.635E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -9.439  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9653
   Biowin2 (Non-Linear Model)     :   0.9338
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2405  (months      )
   Biowin4 (Primary Survey Model) :   3.3624  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1458
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2416
 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):  4.28E-008 Pa (3.21E-010 mm Hg)
  Log Koa (Koawin est  ): 12.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  70.1 
       Octanol/air (Koa) model:  0.63 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.8230 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.680 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.465830 E-17 cm3/molecule-sec
      Half-Life =     2.460 Days (at 7E11 mol/cm3)
      Half-Life =     59.043 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.295E+004
      Log Koc:  4.518 

 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 = 0.749 (BCF = 5.607)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  8.91E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.307E+008  hours   (5.447E+006 days)
    Half-Life from Model Lake : 1.426E+009  hours   (5.943E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       0.0322          1.33         1000       
   Water     15.2            1.44e+003    1000       
   Soil      84.4            2.88e+003    1000       
   Sediment  0.354           1.3e+004     0          
     Persistence Time: 1.67e+003 hr

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