ChemSpider 2D Image | AAK27WY74I | C18H16N4

AAK27WY74I

  • Molecular FormulaC18H16N4
  • Average mass288.346 Da
  • Monoisotopic mass288.137512 Da
  • ChemSpider ID64436

More details:

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

(±)-5-(a-Imidazol-1-ylbenzyl)-2-methylbenzimidazole
115574-30-6 [RN]
1H-Benzimidazole, 6-(1H-imidazol-1-ylphenylmethyl)-2-methyl- [ACD/Index Name]
5-[1H-Imidazol-1-yl(phenyl)methyl]-2-methyl-1H-benzimidazol [German] [ACD/IUPAC Name]
5-[1H-Imidazol-1-yl(phenyl)methyl]-2-methyl-1H-benzimidazole [ACD/IUPAC Name]
5-[1H-Imidazol-1-yl(phényl)méthyl]-2-méthyl-1H-benzimidazole [French] [ACD/IUPAC Name]
AAK27WY74I
irtemazole
UNII:AAK27WY74I
129369-64-8 [RN]
More...

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

6388 [DBID]
R 60844 [DBID]
R-60844 [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: 554.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 288.9±25.9 °C
Index of Refraction: 1.684
Molar Refractivity: 88.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 2.44
ACD/KOC (pH 5.5): 22.71
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 88.70
ACD/KOC (pH 7.4): 824.14
Polar Surface Area: 47 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 49.4±7.0 dyne/cm
Molar Volume: 232.4±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.37E-012  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  9.234
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7245 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.206E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -8.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7930
   Biowin2 (Non-Linear Model)     :   0.7842
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5091  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3681  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0236
   Biowin6 (MITI Non-Linear Model):   0.0197
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3342
 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):  1.44E-007 Pa (1.08E-009 mm Hg)
  Log Koa (Koawin est  ): 12.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.8 
       Octanol/air (Koa) model:  0.841 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.5179 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.847 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    :  2.761E+004
      Log Koc:  4.441 

 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 = 2.177 (BCF = 150.5)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.92E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.536E+007  hours   (1.057E+006 days)
    Half-Life from Model Lake : 2.767E+008  hours   (1.153E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       0.0562          1.69         1000       
   Water     16.1            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  2.06            8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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