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ChemSpider 2D Image | Tymazoline | C14H20N2O

Tymazoline

  • Molecular FormulaC14H20N2O
  • Average mass232.321 Da
  • Monoisotopic mass232.157562 Da
  • ChemSpider ID31478

More details:

Featured data source
The Merck Index Online

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

1H-Imidazole, 4,5-dihydro-2-[[5-methyl-2-(1-methylethyl)phenoxy]methyl]- [ACD/Index Name]
2-((2-Isopropyl-5-methylphenoxy)methyl)-4,5-dihydro-1H-imidazole
2-(Thymyloxymethyl)glyoxalidine
2-[(2-Isopropyl-5-methylphenoxy)methyl]-4,5-dihydro-1H-imidazol [German] [ACD/IUPAC Name]
2-[(2-Isopropyl-5-methylphenoxy)methyl]-4,5-dihydro-1H-imidazole [ACD/IUPAC Name]
2-[(2-Isopropyl-5-méthylphénoxy)méthyl]-4,5-dihydro-1H-imidazole [French] [ACD/IUPAC Name]
2-[(Thymyloxy)methyl]-2-imidazoline
2-{[5-methyl-2-(propan-2-yl)phenoxy]methyl}-4,5-dihydro-1H-imidazole
24243-97-8 [RN]
4,5-Dihydro-2-[[5-methyl-2-(1-methylethyl)phenoxy]methyl]-1H-imidazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.1±0.1 g/cm3
Boiling Point: 413.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 203.8±27.3 °C
Index of Refraction: 1.556
Molar Refractivity: 68.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.02
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 1.25
ACD/KOC (pH 7.4): 11.92
Polar Surface Area: 34 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 35.1±7.0 dyne/cm
Molar Volume: 214.3±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-007  (Modified Grain method)
    Subcooled liquid VP: 4.81E-006 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):  14.41
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.921 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.96E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.964E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -6.613  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8782
   Biowin2 (Non-Linear Model)     :   0.9574
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4779  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4526  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3622
   Biowin6 (MITI Non-Linear Model):   0.2715
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0985
 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):  0.000641 Pa (4.81E-006 mm Hg)
  Log Koa (Koawin est  ): 10.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00468 
       Octanol/air (Koa) model:  0.00764 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.145 
       Mackay model           :  0.272 
       Octanol/air (Koa) model:  0.379 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.5468 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.870 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.208 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.184E+004
      Log Koc:  4.073 

 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 = 2.286 (BCF = 193.3)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  5.96E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.497E+005  hours   (6239 days)
    Half-Life from Model Lake : 1.634E+006  hours   (6.807E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.0304          1.74         1000       
   Water     13.6            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  2.43            8.1e+003     0          
     Persistence Time: 1.45e+003 hr

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