Found 65 results

Search term: MF = 'C_{19}H_{18}N_{3}O_{3}'
ChemSpider 2D Image | 3-[(2S)-1-(1,3-Benzodioxol-5-ylamino)-1-oxo-2-propanyl]-1-vinyl-1H-benzimidazol-3-ium | C19H18N3O3

3-[(2S)-1-(1,3-Benzodioxol-5-ylamino)-1-oxo-2-propanyl]-1-vinyl-1H-benzimidazol-3-ium

  • Molecular FormulaC19H18N3O3
  • Average mass336.364 Da
  • Monoisotopic mass336.134277 Da
  • ChemSpider ID7147415

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1H-Benzimidazolium, 3-[(1S)-2-(1,3-benzodioxol-5-ylamino)-1-methyl-2-oxoethyl]-1-ethenyl- [ACD/Index Name]
3-[(2S)-1-(1,3-Benzodioxol-5-ylamino)-1-oxo-2-propanyl]-1-vinyl-1H-benzimidazol-3-ium [ACD/IUPAC Name]
3-[(2S)-1-(1,3-Benzodioxol-5-ylamino)-1-oxo-2-propanyl]-1-vinyl-1H-benzimidazol-3-ium [German] [ACD/IUPAC Name]
3-[(2S)-1-(1,3-Benzodioxol-5-ylamino)-1-oxo-2-propanyl]-1-vinyl-1H-benzimidazol-3-ium [French] [ACD/IUPAC Name]

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

ZINC07740654 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 56 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-012  (Modified Grain method)
    Subcooled liquid VP: 5.73E-010 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):  125.4
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3576.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.78E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.692E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -10.445  (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)         :   0.1033
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3865  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5498  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1083
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5300
 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):  7.64E-008 Pa (5.73E-010 mm Hg)
  Log Koa (Koawin est  ): 12.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  39.3 
       Octanol/air (Koa) model:  0.841 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 288.6509 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.680 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.285000 E-17 cm3/molecule-sec
      Half-Life =     0.157 Days (at 7E11 mol/cm3)
      Half-Life =      3.775 Hrs
   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    :  280.4
      Log Koc:  2.448 

 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 = 0.907 (BCF = 8.065)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  8.78E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.221E+009  hours   (5.088E+007 days)
    Half-Life from Model Lake : 1.332E+010  hours   (5.551E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       0.0134          0.72         1000       
   Water     23.9            900          1000       
   Soil      76              1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 1.18e+003 hr

Click to predict properties on the Chemicalize site


Advertisement