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Search term: ILPANLYEJQKXKY-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 3-{3-[(Dimethylamino)methyl]-5-[4-(2-methyl-2-propanyl)phenyl]-1H-1,2,4-triazol-1-yl}phenol | C21H26N4O

3-{3-[(Dimethylamino)methyl]-5-[4-(2-methyl-2-propanyl)phenyl]-1H-1,2,4-triazol-1-yl}phenol

  • Molecular FormulaC21H26N4O
  • Average mass350.457 Da
  • Monoisotopic mass350.210663 Da
  • ChemSpider ID10131983

More details:

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

3-{3-[(Dimethylamino)methyl]-5-[4-(2-methyl-2-propanyl)phenyl]-1H-1,2,4-triazol-1-yl}phenol [German] [ACD/IUPAC Name]
3-{3-[(Dimethylamino)methyl]-5-[4-(2-methyl-2-propanyl)phenyl]-1H-1,2,4-triazol-1-yl}phenol [ACD/IUPAC Name]
3-{3-[(Diméthylamino)méthyl]-5-[4-(2-méthyl-2-propanyl)phényl]-1H-1,2,4-triazol-1-yl}phénol [French] [ACD/IUPAC Name]
Phenol, 3-[3-[(dimethylamino)methyl]-5-[4-(1,1-dimethylethyl)phenyl]-1H-1,2,4-triazol-1-yl]- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 531.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 275.1±32.9 °C
Index of Refraction: 1.591
Molar Refractivity: 106.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 53.84
ACD/KOC (pH 5.5): 260.97
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 811.01
ACD/KOC (pH 7.4): 3931.20
Polar Surface Area: 54 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 40.2±7.0 dyne/cm
Molar Volume: 314.3±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.02E-011  (Modified Grain method)
    Subcooled liquid VP: 5.46E-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):  203.6
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  222.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.27E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.364E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -14.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3073
   Biowin2 (Non-Linear Model)     :   0.0067
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0141  (months      )
   Biowin4 (Primary Survey Model) :   2.9403  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2714
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6609
 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):  7.28E-007 Pa (5.46E-009 mm Hg)
  Log Koa (Koawin est  ): 18.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.12 
       Octanol/air (Koa) model:  3.72E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.9189 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.917 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.715E+006
      Log Koc:  6.757 

 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 = 2.067 (BCF = 116.6)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  6.27E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.748E+013  hours   (7.284E+011 days)
    Half-Life from Model Lake : 1.907E+014  hours   (7.946E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       6.76e-008       1.83         1000       
   Water     9.04            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.977           1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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