ChemSpider 2D Image | Isoxapyrifop | C17H16Cl2N2O4

Isoxapyrifop

  • Molecular FormulaC17H16Cl2N2O4
  • Average mass383.226 Da
  • Monoisotopic mass382.048706 Da
  • ChemSpider ID152321

More details:

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

(RS)-2-(2-(4-(3,5-Dichloro-2-pyridyloxy)phenoxy)propionyl)-1,2-oxazolidine
(RS)-2-(2-(4-(3,5-Dichloro-2-pyridyloxy)phenoxy)propionyl)isoxazolidine
1-Propanone, 2-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-1-(2-isoxazolidinyl)- [ACD/Index Name]
2-[2-[4-[(3,5-Dichloro-2-pyridinyl)oxy]phenoxy]-1-oxopropyl]isoxazolidine
2-{4-[(3,5-Dichlor-2-pyridinyl)oxy]phenoxy}-1-(1,2-oxazolidin-2-yl)-1-propanon [German] [ACD/IUPAC Name]
2-{4-[(3,5-Dichloro-2-pyridinyl)oxy]phenoxy}-1-(1,2-oxazolidin-2-yl)-1-propanone [ACD/IUPAC Name]
2-{4-[(3,5-Dichloro-2-pyridinyl)oxy]phénoxy}-1-(1,2-oxazolidin-2-yl)-1-propanone [French] [ACD/IUPAC Name]
2-{4-[(3,5-Dichloropyridin-2-yl)oxy]phenoxy}-1-(1,2-oxazolidin-2-yl)propan-1-one
2-{4-[(3,5-Dichlorpyridin-2-yl)oxy]phenoxy}-1-(1,2-oxazolidin-2-yl)propan-1-on
87757-18-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

H96YO9BX21 [DBID]
HOK 1566 [DBID]
HOK 868 [DBID]
RH 0898 [DBID]
UNII:H96YO9BX21 [DBID]
1G9VGI330P [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 474.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.8±3.0 kJ/mol
Flash Point: 240.6±31.5 °C
Index of Refraction: 1.594
Molar Refractivity: 93.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 136.93
ACD/KOC (pH 5.5): 1177.35
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 136.93
ACD/KOC (pH 7.4): 1177.35
Polar Surface Area: 61 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 275.1±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) =  3.11
    Log Kow (Exper. database match) =  3.36
       Exper. Ref:  Tomlin,C (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-009  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  5.249
       log Kow used: 3.36 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  9.8 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  218.66 mg/L
    Wat Sol (Exper. database match) =  9.80
       Exper. Ref:  TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.37E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.355E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (exp database)
  Log Kaw used:  -11.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3095
   Biowin2 (Non-Linear Model)     :   0.0264
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6087  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0996  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0004
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1494
 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):  1.39E-005 Pa (1.04E-007 mm Hg)
  Log Koa (Koawin est  ): 15.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.216 
       Octanol/air (Koa) model:  256 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.887 
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.6013 E-12 cm3/molecule-sec
      Half-Life =     0.251 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.013 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.916 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.246E+004
      Log Koc:  4.796 

 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 = 1.887 (BCF = 77.13)
       log Kow used: 3.36 (expkow database)

 Volatilization from Water:
    Henry LC:  5.37E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.134E+010  hours   (8.893E+008 days)
    Half-Life from Model Lake : 2.328E+011  hours   (9.702E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       1.23e-006       6.03         1000       
   Water     5.19            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  0.382           3.89e+004    0          
     Persistence Time: 7.35e+003 hr

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