ChemSpider 2D Image | 1-(2,4-Dichlorobenzyl)-2-(4-morpholinylmethyl)-1H-benzimidazole | C19H19Cl2N3O

1-(2,4-Dichlorobenzyl)-2-(4-morpholinylmethyl)-1H-benzimidazole

  • Molecular FormulaC19H19Cl2N3O
  • Average mass376.280 Da
  • Monoisotopic mass375.090515 Da
  • ChemSpider ID4994779

More details:

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

1-(2,4-Dichlorbenzyl)-2-(4-morpholinylmethyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
1-(2,4-Dichlorobenzyl)-2-(4-morpholinylmethyl)-1H-benzimidazole [ACD/IUPAC Name]
1-(2,4-Dichlorobenzyl)-2-(4-morpholinylméthyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
1-(2,4-Dichlorobenzyl)-2-(morpholin-4-ylmethyl)-1H-benzimidazole
1-(2,4-Dichloro-benzyl)-2-morpholin-4-ylmethyl-1H-benzoimidazole
1H-Benzimidazole, 1-[(2,4-dichlorophenyl)methyl]-2-(4-morpholinylmethyl)- [ACD/Index Name]
1-[(2,4-dichlorophenyl)methyl]-2-[(morpholin-4-yl)methyl]-1H-1,3-benzodiazole
4-((1-(2,4-dichlorobenzyl)-1H-benzo[d]imidazol-2-yl)methyl)morpholine
4-({1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl}methyl)morpholine
872581-72-1 [RN]

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

ASN 13175543 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 551.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 287.5±30.1 °C
Index of Refraction: 1.657
Molar Refractivity: 101.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1117.85
ACD/KOC (pH 5.5): 4175.75
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2531.59
ACD/KOC (pH 7.4): 9456.79
Polar Surface Area: 30 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 50.1±7.0 dyne/cm
Molar Volume: 275.8±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.69E-011  (Modified Grain method)
    Subcooled liquid VP: 7.48E-009 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):  25.36
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.111E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -10.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3491
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6910  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6764  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4533
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4633
 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):  9.97E-007 Pa (7.48E-009 mm Hg)
  Log Koa (Koawin est  ): 14.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.01 
       Octanol/air (Koa) model:  28.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 241.0693 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.532 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.238E+004
      Log Koc:  4.510 

 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 = 2.218 (BCF = 165.1)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.736E+008  hours   (3.64E+007 days)
    Half-Life from Model Lake : 9.531E+009  hours   (3.971E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       0.000378        1.06         1000       
   Water     4.38            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.07            3.89e+004    0          
     Persistence Time: 7.72e+003 hr

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