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ChemSpider 2D Image | 1-[3-(2-Bromophenoxy)propyl]-1H-benzimidazole | C16H15BrN2O

1-[3-(2-Bromophenoxy)propyl]-1H-benzimidazole

  • Molecular FormulaC16H15BrN2O
  • Average mass331.207 Da
  • Monoisotopic mass330.036774 Da
  • ChemSpider ID2238897

More details:






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

1-[3-(2-Bromophenoxy)propyl]-1H-benzimidazole [ACD/IUPAC Name]
1-[3-(2-Bromophénoxy)propyl]-1H-benzimidazole [French] [ACD/IUPAC Name]
1-[3-(2-Bromphenoxy)propyl]-1H-benzimidazol [German] [ACD/IUPAC Name]
1H-Benzimidazole, 1-[3-(2-bromophenoxy)propyl]- [ACD/Index Name]
1-[3-(2-bromophenoxy)propyl]benzimidazole

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

MLS000537335 [DBID]
SMR000143773 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 477.6±51.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 242.6±30.4 °C
Index of Refraction: 1.625
Molar Refractivity: 84.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 473.91
ACD/KOC (pH 5.5): 2521.37
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 736.13
ACD/KOC (pH 7.4): 3916.44
Polar Surface Area: 27 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 46.4±7.0 dyne/cm
Molar Volume: 239.2±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.77E-009  (Modified Grain method)
    Subcooled liquid VP: 3.49E-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):  0.5298
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45762 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.391E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -6.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.912
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6114
   Biowin2 (Non-Linear Model)     :   0.2452
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2731  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2935  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3110
   Biowin6 (MITI Non-Linear Model):   0.1369
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2332
 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):  4.65E-005 Pa (3.49E-007 mm Hg)
  Log Koa (Koawin est  ): 10.912
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0645 
       Octanol/air (Koa) model:  0.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.7 
       Mackay model           :  0.838 
       Octanol/air (Koa) model:  0.616 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.3409 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.362 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.769 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.775E+004
      Log Koc:  4.249 

 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 = 3.070 (BCF = 1174)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.477E+004  hours   (1866 days)
    Half-Life from Model Lake : 4.886E+005  hours   (2.036E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       0.105           4.72         1000       
   Water     11.3            900          1000       
   Soil      67.9            1.8e+003     1000       
   Sediment  20.7            8.1e+003     0          
     Persistence Time: 1.54e+003 hr




                    

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