ChemSpider 2D Image | midaglizole | C16H17N3

midaglizole

  • Molecular FormulaC16H17N3
  • Average mass251.326 Da
  • Monoisotopic mass251.142242 Da
  • ChemSpider ID62096

More details:






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

2-(2-phenyl-2-(2-pyridyl)ethyl)imidazoline
2-[2-(4,5-Dihydro-1H-imidazol-2-yl)-1-phenylethyl]pyridin [German] [ACD/IUPAC Name]
2-[2-(4,5-Dihydro-1H-imidazol-2-yl)-1-phenylethyl]pyridine [ACD/IUPAC Name]
2-[2-(4,5-Dihydro-1H-imidazol-2-yl)-1-phényléthyl]pyridine [French] [ACD/IUPAC Name]
6064
66529-17-7 [RN]
Midaglizol [Spanish] [INN]
midaglizole [INN]
midaglizole [French] [INN]
Midaglizole, (R)-
More...

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

44NWV6A237 [DBID]
UNII:44NWV6A237 [DBID]
9J7793VI72 [DBID]
DG 5128 [DBID]
UUII5A9DNC [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 460.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.3±3.0 kJ/mol
Flash Point: 232.0±27.3 °C
Index of Refraction: 1.630
Molar Refractivity: 77.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 0.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.27
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.92
Polar Surface Area: 37 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 45.1±7.0 dyne/cm
Molar Volume: 218.8±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.68E-009  (Modified Grain method)
    Subcooled liquid VP: 4.26E-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):  736
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  674.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.26E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.349E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -9.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6561
   Biowin2 (Non-Linear Model)     :   0.5443
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3767  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4027  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0840
   Biowin6 (MITI Non-Linear Model):   0.0500
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5411
 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):  5.68E-005 Pa (4.26E-007 mm Hg)
  Log Koa (Koawin est  ): 12.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0528 
       Octanol/air (Koa) model:  1.58 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.656 
       Mackay model           :  0.809 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.8760 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.607 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.732 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.458E+005
      Log Koc:  5.391 

 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 = 1.824 (BCF = 66.73)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  7.26E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.278E+008  hours   (5.327E+006 days)
    Half-Life from Model Lake : 1.395E+009  hours   (5.811E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       0.000194        3.21         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.519           8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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