ChemSpider 2D Image | 5-{[2,6-Dichloro-4-(methylsulfonyl)phenoxy]methyl}-1-(3,4-dimethyl-1,2-oxazol-5-yl)-1H-tetrazole | C14H13Cl2N5O4S

5-{[2,6-Dichloro-4-(methylsulfonyl)phenoxy]methyl}-1-(3,4-dimethyl-1,2-oxazol-5-yl)-1H-tetrazole

  • Molecular FormulaC14H13Cl2N5O4S
  • Average mass418.255 Da
  • Monoisotopic mass417.006531 Da
  • ChemSpider ID3033020

More details:

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

5-{[2,6-Dichlor-4-(methylsulfonyl)phenoxy]methyl}-1-(3,4-dimethyl-1,2-oxazol-5-yl)-1H-tetrazol [German] [ACD/IUPAC Name]
5-{[2,6-Dichloro-4-(methylsulfonyl)phenoxy]methyl}-1-(3,4-dimethyl-1,2-oxazol-5-yl)-1H-tetrazole [ACD/IUPAC Name]
5-{[2,6-Dichloro-4-(méthylsulfonyl)phénoxy]méthyl}-1-(3,4-diméthyl-1,2-oxazol-5-yl)-1H-tétrazole [French] [ACD/IUPAC Name]
Isoxazole, 5-[5-[[2,6-dichloro-4-(methylsulfonyl)phenoxy]methyl]-1H-tetrazol-1-yl]-3,4-dimethyl- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 702.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.9±3.0 kJ/mol
Flash Point: 378.9±35.7 °C
Index of Refraction: 1.697
Molar Refractivity: 96.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 28.95
ACD/KOC (pH 5.5): 387.19
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 28.95
ACD/KOC (pH 7.4): 387.19
Polar Surface Area: 121 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 59.6±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-011  (Modified Grain method)
    Subcooled liquid VP: 4.17E-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):  247.7
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1073.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.199E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -15.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4248
   Biowin2 (Non-Linear Model)     :   0.0277
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6539  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8537  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2805
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8118
 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):  5.56E-007 Pa (4.17E-009 mm Hg)
  Log Koa (Koawin est  ): 16.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.4 
       Octanol/air (Koa) model:  4.9E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.5571 E-12 cm3/molecule-sec
      Half-Life =     0.646 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.752 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.9E+005
      Log Koc:  5.462 

 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 = 0.182 (BCF = 1.522)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.921E+013  hours   (2.884E+012 days)
    Half-Life from Model Lake : 7.551E+014  hours   (3.146E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       4.27e-008       15.5         1000       
   Water     44.9            4.32e+003    1000       
   Soil      55              8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 1.77e+003 hr

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