ChemSpider 2D Image | Mefenidil | C12H11N3

Mefenidil

  • Molecular FormulaC12H11N3
  • Average mass197.236 Da
  • Monoisotopic mass197.095291 Da
  • ChemSpider ID58927

More details:

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

(4-Methyl-2-phenyl-1H-imidazol-5-yl)acetonitril [German] [ACD/IUPAC Name]
(4-Methyl-2-phenyl-1H-imidazol-5-yl)acetonitrile [ACD/IUPAC Name]
(4-Méthyl-2-phényl-1H-imidazol-5-yl)acétonitrile [French] [ACD/IUPAC Name]
1H-Imidazole-4-acetonitrile, 5-methyl-2-phenyl- [ACD/Index Name]
1H-Imidazole-5-acetonitrile, 4-methyl-2-phenyl- [ACD/Index Name]
2-(5-methyl-2-phenyl-1H-imidazol-4-yl)acetonitrile
58261-91-9 [RN]
5-Methyl-2-phenyl-1H-imidazole-4-acetonitrile
mefenidil [Spanish] [INN]
Mefenidil [INN] [USAN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

McN 2378 [DBID]
McN-2378 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 457.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 146.5±9.7 °C
Index of Refraction: 1.599
Molar Refractivity: 57.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 2.28
ACD/KOC (pH 5.5): 37.54
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.15
ACD/KOC (pH 7.4): 216.12
Polar Surface Area: 52 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 168.7±3.0 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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-008  (Modified Grain method)
    Subcooled liquid VP: 7.6E-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):  542
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  508.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.197E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -8.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1434
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6281  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4343  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2239
   Biowin6 (MITI Non-Linear Model):   0.1042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1980
 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):  0.000101 Pa (7.6E-007 mm Hg)
  Log Koa (Koawin est  ): 10.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0296 
       Octanol/air (Koa) model:  0.00358 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.517 
       Mackay model           :  0.703 
       Octanol/air (Koa) model:  0.223 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.7008 E-12 cm3/molecule-sec
      Half-Life =     0.269 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.233 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.61 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  664.4
      Log Koc:  2.822 

 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 = 0.793 (BCF = 6.211)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.632E+006  hours   (2.347E+005 days)
    Half-Life from Model Lake : 6.144E+007  hours   (2.56E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       0.00335         6.47         1000       
   Water     24.2            900          1000       
   Soil      75.7            1.8e+003     1000       
   Sediment  0.0873          8.1e+003     0          
     Persistence Time: 1.38e+003 hr

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