ChemSpider 2D Image | pentoxazone | C17H17ClFNO4

pentoxazone

  • Molecular FormulaC17H17ClFNO4
  • Average mass353.773 Da
  • Monoisotopic mass353.083008 Da
  • ChemSpider ID9888955

More details:






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

110956-75-7 [RN]
2,4-Oxazolidinedione, 3-[4-chloro-5-(cyclopentyloxy)-2-fluorophenyl]-5-(1-methylethylidene)- [ACD/Index Name]
3-[4-Chlor-5-(cyclopentyloxy)-2-fluorphenyl]-5-(propan-2-yliden)-1,3-oxazolidin-2,4-dion [German]
3-[4-Chlor-5-(cyclopentyloxy)-2-fluorphenyl]-5-isopropyliden-1,3-oxazolidin-2,4-dion [German] [ACD/IUPAC Name]
3-[4-Chloro-5-(cyclopentyloxy)-2-fluorophenyl]-5-(1-methylethylidene)-2,4-oxazolidinedione
3-[4-Chloro-5-(cyclopentyloxy)-2-fluorophenyl]-5-isopropylidene-1,3-oxazolidine-2,4-dione [ACD/IUPAC Name]
3-[4-Chloro-5-(cyclopentyloxy)-2-fluorophényl]-5-isopropylidène-1,3-oxazolidine-2,4-dione [French] [ACD/IUPAC Name]
8LW0PP7NLI
pentoxazone [BSI] [ISO]
T5OVNVYJ EUY1&1 CR DG BF EO- AL5TJ [WLN]
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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: 463.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 234.0±31.5 °C
Index of Refraction: 1.583
Molar Refractivity: 85.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 500.16
ACD/KOC (pH 5.5): 2975.96
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 500.16
ACD/KOC (pH 7.4): 2975.96
Polar Surface Area: 56 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 254.8±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-009  (Modified Grain method)
    MP  (exp database):  104 deg C
    Subcooled liquid VP: 1.69E-008 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):  1.34
       log Kow used: 4.26 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.216 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35254 mg/L
    Wat Sol (Exper. database match) =  0.22
       Exper. Ref:  TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.935E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -4.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2814
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7457  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2626  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0130
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1788
 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):  2.25E-006 Pa (1.69E-008 mm Hg)
  Log Koa (Koawin est  ): 8.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33 
       Octanol/air (Koa) model:  6.17E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.00491 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.3430 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.906 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2619
      Log Koc:  3.418 

 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 = 2.584 (BCF = 383.7)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      624.1  hours   (26 days)
    Half-Life from Model Lake :       6966  hours   (290.2 days)

 Removal In Wastewater Treatment:
    Total removal:              43.16  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.68  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0175          1.88         1000       
   Water     5.87            4.32e+003    1000       
   Soil      89.2            8.64e+003    1000       
   Sediment  4.94            3.89e+004    0          
     Persistence Time: 4.81e+003 hr




                    

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