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

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

  • Molecular FormulaC17H21N5O2
  • Average mass327.381 Da
  • Monoisotopic mass327.169525 Da
  • ChemSpider ID395036

More details:

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

2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[4-METHYL-2H-TETRAZOL-2-YL]-PHENOL
2-{3,5-Dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-5-methyl-2H-tetrazol [German] [ACD/IUPAC Name]
2-{3,5-Dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-5-methyl-2H-tetrazole [ACD/IUPAC Name]
2-{3,5-Diméthyl-4-[3-(3-méthyl-1,2-oxazol-5-yl)propoxy]phényl}-5-méthyl-2H-tétrazole [French] [ACD/IUPAC Name]
2-{3,5-Dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl}-5-methyl-2H-tetrazole
Isoxazole, 5-[3-[2,6-dimethyl-4-(5-methyl-2H-tetrazol-2-yl)phenoxy]propyl]-3-methyl- [ACD/Index Name]
2-{3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-5-methyl-1,2,3,4-tetrazole
2-{3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-5-methyl-2H-1,2,3,4-tetrazole
W02
WIN68934

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

AIDS196504 [DBID]
AIDS-196504 [DBID]
WIN 68934 [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: 3.12
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 126.25
ACD/KOC (pH 5.5): 1110.84
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 126.26
ACD/KOC (pH 7.4): 1110.97
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):  447.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-008  (Modified Grain method)
    Subcooled liquid VP: 5.7E-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 :   2.92E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.251E-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:  -10.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9969
   Biowin2 (Non-Linear Model)     :   0.9705
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0433  (months      )
   Biowin4 (Primary Survey Model) :   3.1099  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1670
   Biowin6 (MITI Non-Linear Model):   0.0363
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8291
 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):  7.6E-005 Pa (5.7E-007 mm Hg)
  Log Koa (Koawin est  ): 14.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0395 
       Octanol/air (Koa) model:  47.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.588 
       Mackay model           :  0.759 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.9829 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.395 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.674 (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:  2.92E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.628E+009  hours   (1.512E+008 days)
    Half-Life from Model Lake : 3.958E+010  hours   (1.649E+009 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       4.22e-006       2.79         1000       
   Water     9.49            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.574           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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