ChemSpider 2D Image | 5-(3-(2,6-Dichloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)propyl)-3-methylisoxazole | C16H16Cl2N2O3

5-(3-(2,6-Dichloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)propyl)-3-methylisoxazole

  • Molecular FormulaC16H16Cl2N2O3
  • Average mass355.216 Da
  • Monoisotopic mass354.053802 Da
  • ChemSpider ID114711

More details:

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

5-(3-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PROPYL)-3-METHYL ISOXAZOLE
5-(3-(2,6-Dichloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)propyl)-3-methylisoxazole
5-{3-[2,6-Dichlor-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]propyl}-3-methyl-1,2-oxazol [German] [ACD/IUPAC Name]
5-{3-[2,6-Dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]propyl}-3-methyl-1,2-oxazole [ACD/IUPAC Name]
5-{3-[2,6-Dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phénoxy]propyl}-3-méthyl-1,2-oxazole [French] [ACD/IUPAC Name]
5-{3-[2,6-Dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]propyl}-3-methylisoxazole
Isoxazole, 5-(3-(2,6-dichloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)propyl)-3-methyl-
Isoxazole, 5-[3-[2,6-dichloro-4-(4,5-dihydro-2-oxazolyl)phenoxy]propyl]-3-methyl- [ACD/Index Name]
107355-76-0 [RN]
ISOXAZOLE,5-(3-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PROPYL)-3-METHYL-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS196515 [DBID]
AIDS-196515 [DBID]
C06499 [DBID]
Win 56291 [DBID]
Win-56291 [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: 532.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 276.0±30.1 °C
Index of Refraction: 1.617
Molar Refractivity: 87.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1314.95
ACD/KOC (pH 5.5): 5915.24
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1337.66
ACD/KOC (pH 7.4): 6017.42
Polar Surface Area: 57 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 46.1±7.0 dyne/cm
Molar Volume: 251.3±7.0 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) =  5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.2E-008  (Modified Grain method)
    Subcooled liquid VP: 1.68E-006 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):  0.1116
       log Kow used: 5.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19815 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.759E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.52  (KowWin est)
  Log Kaw used:  -8.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4548
   Biowin2 (Non-Linear Model)     :   0.0651
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7932  (months      )
   Biowin4 (Primary Survey Model) :   2.9446  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0116
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7583
 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):  0.000224 Pa (1.68E-006 mm Hg)
  Log Koa (Koawin est  ): 13.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0134 
       Octanol/air (Koa) model:  18.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.326 
       Mackay model           :  0.517 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.7606 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.609 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.422 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.311E+004
      Log Koc:  4.635 

 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 = 3.549 (BCF = 3543)
       log Kow used: 5.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.022E+007  hours   (4.257E+005 days)
    Half-Life from Model Lake : 1.115E+008  hours   (4.644E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              88.53  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.78  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       0.000551        3.22         1000       
   Water     3.98            1.44e+003    1000       
   Soil      60.6            2.88e+003    1000       
   Sediment  35.5            1.3e+004     0          
     Persistence Time: 4.31e+003 hr

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