ChemSpider 2D Image | flumioxazin | C19H15FN2O4

flumioxazin

  • Molecular FormulaC19H15FN2O4
  • Average mass354.332 Da
  • Monoisotopic mass354.101593 Da
  • ChemSpider ID83443

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

103361-09-7 [RN]
1H-Isoindole-1,3(2H)-dione, 2-[7-fluoro-3,4-dihydro-3-oxo-4-(2-propyn-1-yl)-2H-1,4-benzoxazin-6-yl]-4,5,6,7-tetrahydro- [ACD/Index Name]
2-(7-Fluoro-3-oxo-4-prop-2-yn-1-yl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione
2-[7-Fluor-3-oxo-4-(2-propin-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-4,5,6,7-tetrahydro-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[7-Fluor-3-oxo-4-(prop-2-in-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-4,5,6,7-tetrahydro-1H-isoindol-1,3(2H)-dion
2-[7-Fluoro-3,4-dihydro-3-oxo-4-(2-propynyl)-2H-1,4-benzoxazin-6-yl]-4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione
2-[7-Fluoro-3-oxo-4-(2-propyn-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-[7-Fluoro-3-oxo-4-(2-propyn-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-4,5,6,7-tétrahydro-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[7-Fluoro-3-oxo-4-(prop-2-yn-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione
flumioxazin [BSI] [ISO]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C11035 [DBID]
HSDB 7012 [DBID]
S 53482 [DBID]
S-53482 [DBID]
V 53482 [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: 644.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.1±3.0 kJ/mol
    Flash Point: 343.5±31.5 °C
    Index of Refraction: 1.662
    Molar Refractivity: 88.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.29
    ACD/LogD (pH 5.5): 2.00
    ACD/BCF (pH 5.5): 19.36
    ACD/KOC (pH 5.5): 290.25
    ACD/LogD (pH 7.4): 2.00
    ACD/BCF (pH 7.4): 19.36
    ACD/KOC (pH 7.4): 290.25
    Polar Surface Area: 67 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 69.9±5.0 dyne/cm
    Molar Volume: 238.0±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) =  1.34
        Log Kow (Exper. database match) =  2.55
           Exper. Ref:  EPA Pest Fact Sheet (2001)
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  590.02  (Adapted Stein & Brown method)
        Melting Pt (deg C):  254.65  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.79E-012  (Modified Grain method)
        MP  (exp database):  202.5 deg C
        VP  (exp database):  2.41E-06 mm Hg at 22 deg C
        Subcooled liquid VP: 0.000137 mm Hg (22 deg C, exp database VP )
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  38.74
           log Kow used: 2.55 (expkow database)
           no-melting pt equation used
         Water Sol (Exper. database match) =  1.78e+004 mg/L (25 deg C)
            Exper. Ref:  TOMLIN,C (1994)
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  34.289 mg/L
        Wat Sol (Exper. database match) =  17800.00
           Exper. Ref:  TOMLIN,C (1994)
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.17E-014  atm-m3/mole
       Group Method:   Incomplete
       Exper Database: 6.29E-11  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  2.154E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.55  (exp database)
      Log Kaw used:  -8.590  (exp database)
          Log Koa (KOAWIN v1.10 estimate):  11.140
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1109
       Biowin2 (Non-Linear Model)     :   0.0005
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8969  (months      )
       Biowin4 (Primary Survey Model) :   3.6325  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1617
       Biowin6 (MITI Non-Linear Model):   0.0005
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3187
     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):  0.0183 Pa (0.000137 mm Hg)
      Log Koa (Koawin est  ): 11.140
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000164 
           Octanol/air (Koa) model:  0.0339 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0059 
           Mackay model           :  0.013 
           Octanol/air (Koa) model:  0.731 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  56.7867 E-12 cm3/molecule-sec
          Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.260 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     7.396749 E-17 cm3/molecule-sec
          Half-Life =     0.155 Days (at 7E11 mol/cm3)
          Half-Life =      3.718 Hrs
       Fraction sorbed to airborne particulates (phi): 0.00943 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.306E+004
          Log Koc:  4.116 
    
     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 = 1.263 (BCF = 18.34)
           log Kow used: 2.55 (expkow database)
    
     Volatilization from Water:
        Henry LC:  6.29E-011 atm-m3/mole  (Henry experimental database)
        Half-Life from Model River: 1.752E+007  hours   (7.301E+005 days)
        Half-Life from Model Lake : 1.911E+008  hours   (7.964E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.25  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     3.14  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       0.0571          2.04         1000       
       Water     19              1.44e+003    1000       
       Soil      80.8            2.88e+003    1000       
       Sediment  0.179           1.3e+004     0          
         Persistence Time: 1.48e+003 hr
    
    
    
    
                        

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