ChemSpider 2D Image | 4-(4-Methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole | C18H17N3O

4-(4-Methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole

  • Molecular FormulaC18H17N3O
  • Average mass291.347 Da
  • Monoisotopic mass291.137177 Da
  • ChemSpider ID2333774

More details:






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

4-(4-Methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol [German] [ACD/IUPAC Name]
4-(4-Methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole [ACD/IUPAC Name]
4-(4-Méthoxyphényl)-2-méthyl-1,4-dihydropyrimido[1,2-a]benzimidazole [French] [ACD/IUPAC Name]
Pyrimido[1,2-a]benzimidazole, 1,4-dihydro-4-(4-methoxyphenyl)-2-methyl- [ACD/Index Name]
1,4-Dihydro-4-(4-methoxyphenyl)-2-methylpyrimido(1,2-a)benzimidazole
169132-73-4 [RN]
AC1MIOFY
AGN-PC-0KOVK4
Benzoic acid, 4-(aminomethyl)- (9CI)
CHEMBL1439283
More...

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

Enamine_000098 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 493.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 252.0±31.5 °C
Index of Refraction: 1.663
Molar Refractivity: 86.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 359.04
ACD/KOC (pH 5.5): 1765.75
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 956.83
ACD/KOC (pH 7.4): 4705.63
Polar Surface Area: 39 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 46.1±7.0 dyne/cm
Molar Volume: 233.3±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.68E-010  (Modified Grain method)
    Subcooled liquid VP: 7.65E-008 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):  2.418
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9649 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.535E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -8.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5070
   Biowin2 (Non-Linear Model)     :   0.3128
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3622  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3961  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0541
   Biowin6 (MITI Non-Linear Model):   0.0110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2267
 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):  1.02E-005 Pa (7.65E-008 mm Hg)
  Log Koa (Koawin est  ): 13.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.294 
       Octanol/air (Koa) model:  3.64 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.914 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 280.9230 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.414 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.088E+004
      Log Koc:  4.612 

 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 = 2.686 (BCF = 485.8)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.14E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.414E+007  hours   (1.006E+006 days)
    Half-Life from Model Lake : 2.633E+008  hours   (1.097E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       0.00411         0.734        1000       
   Water     11              900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  6.57            8.1e+003     0          
     Persistence Time: 1.79e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement