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ChemSpider 2D Image | 2H-Tetrazole, 5-(3,5-dichloro-4-((5-(3-methyl-5-isoxazolyl)pentyl)oxy)phenyl)-2-methyl- | C17H19Cl2N5O2

2H-Tetrazole, 5-(3,5-dichloro-4-((5-(3-methyl-5-isoxazolyl)pentyl)oxy)phenyl)-2-methyl-

  • Molecular FormulaC17H19Cl2N5O2
  • Average mass396.271 Da
  • Monoisotopic mass395.091583 Da
  • ChemSpider ID129731

More details:

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

2H-Tetrazole, 5-(3,5-dichloro-4-((5-(3-methyl-5-isoxazolyl)pentyl)oxy)phenyl)-2-methyl-
5-(3,5-Dichlor-4-{[5-(3-methyl-1,2-oxazol-5-yl)pentyl]oxy}phenyl)-2-methyl-2H-tetrazol [German] [ACD/IUPAC Name]
5-(3,5-Dichloro-4-{[5-(3-methyl-1,2-oxazol-5-yl)pentyl]oxy}phenyl)-2-methyl-2H-tetrazole [ACD/IUPAC Name]
5-(3,5-Dichloro-4-{[5-(3-méthyl-1,2-oxazol-5-yl)pentyl]oxy}phényl)-2-méthyl-2H-tétrazole [French] [ACD/IUPAC Name]
Isoxazole, 5-[5-[2,6-dichloro-4-(2-methyl-2H-tetrazol-5-yl)phenoxy]pentyl]-3-methyl- [ACD/Index Name]
107311-86-4 [RN]
5-(3,5-dichloro-4-((5-(3-methyl-5-isoxazolyl)pentyl)oxy)phenyl)-2-methyl-2H-tetrazole
5-(5-(2,6-Dichloro-4-(2-methyl-2H-tetrazol-5-yl)phenoxy)pentyl)-3-methylisoxazole
5-{3,5-Dichloro-4-[5-(3-methyl-isoxazol-5-yl)-pentyloxy]-phenyl}-2-methyl-2H-tetrazole
Dmipopmt

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

AIDS191957 [DBID]
AIDS-191957 [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: 594.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 313.3±32.9 °C
Index of Refraction: 1.641
Molar Refractivity: 101.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 4.52
ACD/BCF (pH 5.5): 1605.40
ACD/KOC (pH 5.5): 6857.20
ACD/LogD (pH 7.4): 4.52
ACD/BCF (pH 7.4): 1605.50
ACD/KOC (pH 7.4): 6857.61
Polar Surface Area: 79 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 48.8±7.0 dyne/cm
Molar Volume: 280.2±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.95E-010  (Modified Grain method)
    Subcooled liquid VP: 4.41E-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):  0.4281
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.89935 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.47E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.029E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -8.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4353
   Biowin2 (Non-Linear Model)     :   0.0374
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7024  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8854  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0507
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5459
 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):  5.88E-006 Pa (4.41E-008 mm Hg)
  Log Koa (Koawin est  ): 12.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.51 
       Octanol/air (Koa) model:  2.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.8479 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.692 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.365E+006
      Log Koc:  6.640 

 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 = 2.796 (BCF = 625.4)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  9.47E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.231E+007  hours   (5.128E+005 days)
    Half-Life from Model Lake : 1.343E+008  hours   (5.594E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       0.00368         3.38         1000       
   Water     3.78            4.32e+003    1000       
   Soil      89.9            8.64e+003    1000       
   Sediment  6.34            3.89e+004    0          
     Persistence Time: 7.92e+003 hr

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