ChemSpider 2D Image | flumioxazin | C19H15FN2O4

flumioxazin

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

More details:

Featured data source
The Merck Index Online

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]
More...

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]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Organic Compound; Pesticide; Amine; Organofluoride; Ether; Amide; Ester; Food Toxin; Metabolite; Herbicide; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D3847

    • Chemical Class:

      A benzoxazine that is <element>N</element>-(prop-2-yn-1-yl)-2<element>H</element>-1,4-benzoxazin-3(4<element>H</element>)-one which is substituted at position 6 by a 1,3-dioxo-1,3,4,5,6,7-hexahydro-2< element>H</element>-isoindol-2-yl group and at position 7 by a fluorine. A protoporphyrinogen oxidase inhibitor, it is used for the control of weeds in soya, peanuts, and a variety of vegetable and fr uit crops. ChEBI CHEBI:8939
      A benzoxazine that is N-(prop-2-yn-1-yl)-2H-1,4-benzoxazin-3(4H)-one which is substituted at position 6 by a 1,3-dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl group and at position 7 by a fluorine. A p rotoporphyrinogen oxidase inhibitor, it is used for the control of weeds in soya, peanuts, and a variety of vegetable and fruit crops. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:8939, CHEBI:8939

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

Click to predict properties on the Chemicalize site


Advertisement