ChemSpider 2D Image | metamifop | C23H18ClFN2O4

metamifop

  • Molecular FormulaC23H18ClFN2O4
  • Average mass440.851 Da
  • Monoisotopic mass440.093903 Da
  • ChemSpider ID9811069

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-[4-(6-Chloro-1,3-benzoxazol-2-yloxy)phenoxy]-N-(2-fluorophenyl)-N-methylpropionamid [ACD/IUPAC Name]
(2R)-2-{4-[(6-Chlor-1,3-benzoxazol-2-yl)oxy]phenoxy}-N-(2-fluorphenyl)-N-methylpropanamid [ACD/IUPAC Name]
(2R)-2-{4-[(6-Chlor-1,3-benzoxazol-2-yl)oxy]phenoxy}-N-(2-fluorphenyl)-N-methylpropanamid [German] [ACD/IUPAC Name]
(2R)-2-{4-[(6-Chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}-N-(2-fluorophenyl)-N-methylpropanamide [ACD/IUPAC Name]
(2R)-2-{4-[(6-Chloro-1,3-benzoxazol-2-yl)oxy]phénoxy}-N-(2-fluorophényl)-N-méthylpropanamide [French] [ACD/IUPAC Name]
(R)-2-[4-(6-Chloro-1,3-benzoxazol-2-yloxy)phenoxy]-2′-fluoro-N-methylpropionanilide
(R)-2-[4-(6-Chloro-1,3-benzoxazol-2-yloxy)phenoxy]-N-(2-fluorophenyl)-N-methylpropionamide [ACD/IUPAC Name]
11210003 [Beilstein]
256412-89-2 [RN]
metamifop [BSI] [ISO]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 589.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.0±3.0 kJ/mol
Flash Point: 310.4±32.9 °C
Index of Refraction: 1.634
Molar Refractivity: 115.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 4.54
ACD/BCF (pH 5.5): 1660.24
ACD/KOC (pH 5.5): 7024.17
ACD/LogD (pH 7.4): 4.54
ACD/BCF (pH 7.4): 1660.25
ACD/KOC (pH 7.4): 7024.23
Polar Surface Area: 65 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 323.2±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) =  5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-011  (Modified Grain method)
    Subcooled liquid VP: 1.82E-009 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):  0.06018
       log Kow used: 5.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31074 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.735E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.21  (KowWin est)
  Log Kaw used:  -12.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0192
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4409  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4195  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0182
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1528
 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):  2.43E-007 Pa (1.82E-009 mm Hg)
  Log Koa (Koawin est  ): 17.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.4 
       Octanol/air (Koa) model:  7.85E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.1379 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.046 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.535E+005
      Log Koc:  5.548 

 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 = 3.314 (BCF = 2058)
       log Kow used: 5.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.914E+010  hours   (4.131E+009 days)
    Half-Life from Model Lake : 1.082E+012  hours   (4.506E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              83.33  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.62  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       1.28e-005       6.09         1000       
   Water     2.52            4.32e+003    1000       
   Soil      78.1            8.64e+003    1000       
   Sediment  19.3            3.89e+004    0          
     Persistence Time: 1.01e+004 hr

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