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Search term: MF = 'C_{18}H_{16}BrN_{3}O'
ChemSpider 2D Image | 1-(4-Bromophenyl)-2-(3,4-dihydropyrimido[1,2-a]benzimidazol-10(2H)-yl)ethanone | C18H16BrN3O

1-(4-Bromophenyl)-2-(3,4-dihydropyrimido[1,2-a]benzimidazol-10(2H)-yl)ethanone

  • Molecular FormulaC18H16BrN3O
  • Average mass370.243 Da
  • Monoisotopic mass369.047668 Da
  • ChemSpider ID2370195

More details:

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

1-(4-Bromophenyl)-2-(3,4-dihydropyrimido[1,2-a]benzimidazol-10(2H)-yl)ethanone [ACD/IUPAC Name]
1-(4-Bromophényl)-2-(3,4-dihydropyrimido[1,2-a]benzimidazol-10(2H)-yl)éthanone [French] [ACD/IUPAC Name]
1-(4-Bromphenyl)-2-(3,4-dihydropyrimido[1,2-a]benzimidazol-10(2H)-yl)ethanon [German] [ACD/IUPAC Name]
Ethanone, 1-(4-bromophenyl)-2-(3,4-dihydropyrimido[1,2-a]benzimidazol-10(2H)-yl)- [ACD/Index Name]
1-(4-Bromo-phenyl)-2-(3,4-dihydro-2H-benzo[4,5]imidazo[1,2-a]pyrimidin-10-yl)-ethanone
1-(4-bromophenyl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanone
292614-00-7 [RN]

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

BAS 00717327 [DBID]
CBMicro_024309 [DBID]
ChemDiv1_021894 [DBID]
MixCom6_001333 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 530.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.6±3.0 kJ/mol
    Flash Point: 274.6±32.9 °C
    Index of Refraction: 1.702
    Molar Refractivity: 94.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.96
    ACD/LogD (pH 5.5): 2.01
    ACD/BCF (pH 5.5): 10.27
    ACD/KOC (pH 5.5): 84.29
    ACD/LogD (pH 7.4): 3.12
    ACD/BCF (pH 7.4): 132.76
    ACD/KOC (pH 7.4): 1088.97
    Polar Surface Area: 36 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 55.6±7.0 dyne/cm
    Molar Volume: 244.4±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.11E-009  (Modified Grain method)
    Subcooled liquid VP: 4.37E-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):  0.476
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7842 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.300E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -9.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4678
   Biowin2 (Non-Linear Model)     :   0.0124
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2225  (months      )
   Biowin4 (Primary Survey Model) :   3.1378  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0695
   Biowin6 (MITI Non-Linear Model):   0.0235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6533
 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):  5.83E-005 Pa (4.37E-007 mm Hg)
  Log Koa (Koawin est  ): 13.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0515 
       Octanol/air (Koa) model:  15.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.65 
       Mackay model           :  0.805 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.7605 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.584 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.727 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.194E+004
      Log Koc:  4.077 

 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 = 2.059 (BCF = 114.5)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.09E+007  hours   (2.537E+006 days)
    Half-Life from Model Lake : 6.643E+008  hours   (2.768E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       0.00028         1.17         1000       
   Water     7.29            1.44e+003    1000       
   Soil      82.1            2.88e+003    1000       
   Sediment  10.6            1.3e+004     0          
     Persistence Time: 3.17e+003 hr

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