ChemSpider 2D Image | 1-(2-{3-[(2S)-3-(2,4-Dichlorophenoxy)-2-hydroxypropyl]-2-imino-2,3-dihydro-1H-benzimidazol-1-yl}ethyl)piperidinium | C23H29Cl2N4O2

1-(2-{3-[(2S)-3-(2,4-Dichlorophenoxy)-2-hydroxypropyl]-2-imino-2,3-dihydro-1H-benzimidazol-1-yl}ethyl)piperidinium

  • Molecular FormulaC23H29Cl2N4O2
  • Average mass464.407 Da
  • Monoisotopic mass463.166199 Da
  • ChemSpider ID5352679
  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

1-(2-{3-[(2S)-3-(2,4-Dichlorophenoxy)-2-hydroxypropyl]-2-imino-2,3-dihydro-1H-benzimidazol-1-yl}ethyl)piperidinium [ACD/IUPAC Name]
1-(2-{3-[(2S)-3-(2,4-Dichlorophénoxy)-2-hydroxypropyl]-2-imino-2,3-dihydro-1H-benzimidazol-1-yl}éthyl)pipéridinium [French] [ACD/IUPAC Name]
1-(2-{3-[(2S)-3-(2,4-Dichlorphenoxy)-2-hydroxypropyl]-2-imino-2,3-dihydro-1H-benzimidazol-1-yl}ethyl)piperidinium [German] [ACD/IUPAC Name]
1H-Benzimidazole-1-ethanol, α-[(2,4-dichlorophenoxy)methyl]-2,3-dihydro-2-imino-3-[2-(1-piperidinyl)ethyl]-, conjugate monoacid, (αS)- [ACD/Index Name]
1-(2-{3-[(S)-3-(2,4-Dichloro-phenoxy)-2-hydroxy-propyl]-2-imino-2,3-dihydro-benzoimidazol-1-yl}-ethyl)-piperidinium

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

Density:
Boiling Point: 614.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.8±3.0 kJ/mol
Flash Point: 325.2±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): -0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.01
Polar Surface Area: 64 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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-017  (Modified Grain method)
    Subcooled liquid VP: 7.82E-015 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):  0.6649
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.959 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.13E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.155E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -15.601  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0137
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4740  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6587  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2372
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3403
 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):  1.04E-012 Pa (7.82E-015 mm Hg)
  Log Koa (Koawin est  ): 20.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88E+006 
       Octanol/air (Koa) model:  9.79E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 323.8424 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.780 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.295E+005
      Log Koc:  5.112 

 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 = 2.503 (BCF = 318.6)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  6.13E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.056E+014  hours   (8.567E+012 days)
    Half-Life from Model Lake : 2.243E+015  hours   (9.346E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              77.70  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.02  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       0.00151         0.793        1000       
   Water     3.25            4.32e+003    1000       
   Soil      81              8.64e+003    1000       
   Sediment  15.8            3.89e+004    0          
     Persistence Time: 8.2e+003 hr




                    

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