ChemSpider 2D Image | denzimol | C19H20N2O

denzimol

  • Molecular FormulaC19H20N2O
  • Average mass292.375 Da
  • Monoisotopic mass292.157562 Da
  • ChemSpider ID48421

More details:






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

(±)-a-(p-Phenethylphenyl)imidazole-1-ethanol
1H-Imidazole-1-ethanol, α-[4-(2-phenylethyl)phenyl]- [ACD/Index Name]
2-(1H-Imidazol-1-yl)-1-[4-(2-phenylethyl)phenyl]ethanol [ACD/IUPAC Name]
2-(1H-Imidazol-1-yl)-1-[4-(2-phenylethyl)phenyl]ethanol [German] [ACD/IUPAC Name]
2-(1H-Imidazol-1-yl)-1-[4-(2-phényléthyl)phényl]éthanol [French] [ACD/IUPAC Name]
277-642-5 [EINECS]
278-643-3 [EINECS]
5241
73931-96-1 [RN]
denzimol [INN]
More...

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

9C78O7JATH [DBID]
UNII:9C78O7JATH [DBID]
47TW92735Q [DBID]
AFH280ECX3 [DBID]
CCRIS 7525 [DBID]
Rec-151533 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 504.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 259.1±30.1 °C
Index of Refraction: 1.595
Molar Refractivity: 90.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 1.56
ACD/BCF (pH 5.5): 3.61
ACD/KOC (pH 5.5): 29.53
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 99.21
ACD/KOC (pH 7.4): 811.34
Polar Surface Area: 38 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 43.7±7.0 dyne/cm
Molar Volume: 265.7±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) =  4.01
    Log Kow (Exper. database match) =  3.40
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-011  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  16.97
       log Kow used: 3.40 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1399 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.778E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (exp database)
  Log Kaw used:  -8.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0045
   Biowin2 (Non-Linear Model)     :   0.9492
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5853  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4232  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0303
   Biowin6 (MITI Non-Linear Model):   0.0462
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1426
 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):  1.92E-007 Pa (1.44E-009 mm Hg)
  Log Koa (Koawin est  ): 12.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.6 
       Octanol/air (Koa) model:  0.406 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.6137 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.190 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7705
      Log Koc:  3.887 

 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 = 1.268 (BCF = 18.54)
       log Kow used: 3.40 (expkow database)

 Volatilization from Water:
    Henry LC:  3.71E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.698E+007  hours   (1.124E+006 days)
    Half-Life from Model Lake : 2.944E+008  hours   (1.227E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       0.0859          4.38         1000       
   Water     14.8            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  0.845           8.1e+003     0          
     Persistence Time: 1.37e+003 hr




                    

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