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Search term: MF = 'C_{21}H_{19}N_{3}'
ChemSpider 2D Image | 2,4-Dimethyl-3-[(2E)-3-phenyl-2-propen-1-yl]pyrimido[1,2-a]benzimidazole | C21H19N3

2,4-Dimethyl-3-[(2E)-3-phenyl-2-propen-1-yl]pyrimido[1,2-a]benzimidazole

  • Molecular FormulaC21H19N3
  • Average mass313.396 Da
  • Monoisotopic mass313.157898 Da
  • ChemSpider ID1221938

  • Double-bond stereo - Double-bond stereo

More details:

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

2,4-Dimethyl-3-[(2E)-3-phenyl-2-propen-1-yl]pyrimido[1,2-a]benzimidazol [German] [ACD/IUPAC Name]
2,4-Dimethyl-3-[(2E)-3-phenyl-2-propen-1-yl]pyrimido[1,2-a]benzimidazole [ACD/IUPAC Name]
2,4-Diméthyl-3-[(2E)-3-phényl-2-propén-1-yl]pyrimido[1,2-a]benzimidazole [French] [ACD/IUPAC Name]
Pyrimido[1,2-a]benzimidazole, 2,4-dimethyl-3-[(2E)-3-phenyl-2-propen-1-yl]- [ACD/Index Name]
11,13-dimethyl-12-[(2E)-3-phenylprop-2-en-1-yl]-1,8,10-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene
2,4-dimethyl-3-[(E)-3-phenyl-2-propenyl]pyrimido[1,2-a][1,3]benzimidazole
685107-99-7 [RN]
MFCD03617506 [MDL number]

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

ZINC01393576 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 465.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±3.0 kJ/mol
    Flash Point: 235.1±28.7 °C
    Index of Refraction: 1.638
    Molar Refractivity: 98.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.74
    ACD/LogD (pH 5.5): 4.34
    ACD/BCF (pH 5.5): 1044.06
    ACD/KOC (pH 5.5): 4395.80
    ACD/LogD (pH 7.4): 4.55
    ACD/BCF (pH 7.4): 1675.87
    ACD/KOC (pH 7.4): 7055.88
    Polar Surface Area: 30 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 43.1±7.0 dyne/cm
    Molar Volume: 275.0±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) =  6.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-010  (Modified Grain method)
    Subcooled liquid VP: 1.6E-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):  0.005666
       log Kow used: 6.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3063 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.22E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.041E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.03  (KowWin est)
  Log Kaw used:  -8.530  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8904
   Biowin2 (Non-Linear Model)     :   0.8898
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3040  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1949  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1067
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8170
 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):  2.13E-006 Pa (1.6E-008 mm Hg)
  Log Koa (Koawin est  ): 14.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.41 
       Octanol/air (Koa) model:  89.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.2002 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 108.8002 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.268 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.180 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.595E+004
      Log Koc:  4.934 

 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 = 3.941 (BCF = 8729)
       log Kow used: 6.03 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.436E+007  hours   (5.982E+005 days)
    Half-Life from Model Lake : 1.566E+008  hours   (6.525E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.51  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       0.0125          1.56         1000       
   Water     3.52            900          1000       
   Soil      42.6            1.8e+003     1000       
   Sediment  53.9            8.1e+003     0          
     Persistence Time: 2.94e+003 hr

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