ChemSpider 2D Image | 5-{3,5-Dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-2-methyl-2H-tetrazole | C17H21N5O2

5-{3,5-Dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-2-methyl-2H-tetrazole

  • Molecular FormulaC17H21N5O2
  • Average mass327.381 Da
  • Monoisotopic mass327.169525 Da
  • ChemSpider ID1453

More details:

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

2,6-dimethyl-1-(3-[3-methyl-5-isoxazolyl]-propanyl)-4-[2n-methyl-2h-tetrazol-5-yl]-phenol
5-{3,5-Dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-2-methyl-2H-tetrazol [German] [ACD/IUPAC Name]
5-{3,5-Dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-2-methyl-2H-tetrazole [ACD/IUPAC Name]
5-{3,5-Diméthyl-4-[3-(3-méthyl-1,2-oxazol-5-yl)propoxy]phényl}-2-méthyl-2H-tétrazole [French] [ACD/IUPAC Name]
Isoxazole, 5-[3-[2,6-dimethyl-4-(2-methyl-2H-tetrazol-5-yl)phenoxy]propyl]-3-methyl- [ACD/Index Name]
5-{3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-2-methyl-1,2,3,4-tetrazole
5-{3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-2-methyl-2H-1,2,3,4-tetrazole

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

AIDS192989 [DBID]
AIDS-192989 [DBID]
WIN 61209 [DBID]
WIN61209 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 541.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 281.2±32.9 °C
Index of Refraction: 1.622
Molar Refractivity: 91.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 171.85
ACD/KOC (pH 5.5): 1385.19
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 171.89
ACD/KOC (pH 7.4): 1385.47
Polar Surface Area: 79 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 43.6±7.0 dyne/cm
Molar Volume: 259.9±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.87E-009  (Modified Grain method)
    Subcooled liquid VP: 3.81E-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):  11.35
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.971 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.607E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -8.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9423
   Biowin2 (Non-Linear Model)     :   0.9487
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1182  (months      )
   Biowin4 (Primary Survey Model) :   3.1784  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1260
   Biowin6 (MITI Non-Linear Model):   0.0275
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5369
 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):  5.08E-005 Pa (3.81E-007 mm Hg)
  Log Koa (Koawin est  ): 11.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0591 
       Octanol/air (Koa) model:  0.116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.681 
       Mackay model           :  0.825 
       Octanol/air (Koa) model:  0.902 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.8955 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.397 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.753 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.283E+006
      Log Koc:  6.108 

 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 = 1.890 (BCF = 77.66)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.902E+006  hours   (3.709E+005 days)
    Half-Life from Model Lake : 9.712E+007  hours   (4.046E+006 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       0.00223         2.79         1000       
   Water     9.64            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.583           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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