ChemSpider 2D Image | 1-(6-Chloro-4H-benzo[1,3]dioxin-8-ylmethyl)-1H-benzoimidazole | C16H13ClN2O2

1-(6-Chloro-4H-benzo[1,3]dioxin-8-ylmethyl)-1H-benzoimidazole

  • Molecular FormulaC16H13ClN2O2
  • Average mass300.740 Da
  • Monoisotopic mass300.066559 Da
  • ChemSpider ID564605

More details:

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

1-(6-Chloro-4H-benzo[1,3]dioxin-8-ylmethyl)-1H-benzoimidazole
1-[(6-Chlor-4H-1,3-benzodioxin-8-yl)methyl]-1H-benzimidazol [German] [ACD/IUPAC Name]
1-[(6-Chloro-4H-1,3-benzodioxin-8-yl)methyl]-1H-benzimidazole [ACD/IUPAC Name]
1-[(6-Chloro-4H-1,3-benzodioxin-8-yl)méthyl]-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzimidazole, 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]- [ACD/Index Name]
1-((6-chloro-4H-benzo[d][1,3]dioxin-8-yl)methyl)-1H-benzo[d]imidazole
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]benzimidazole
615279-15-7 [RN]
8-(benzimidazolylmethyl)-6-chloro-2H,4H-benzo[e]1,3-dioxin
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]

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

A3270/0139055 [DBID]
BAS 07327339 [DBID]
IFLab1_006087 [DBID]
MLS000075935 [DBID]
SMR000014361 [DBID]
ZINC00108780 [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: 528.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.4±3.0 kJ/mol
    Flash Point: 273.6±32.9 °C
    Index of Refraction: 1.676
    Molar Refractivity: 80.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.04
    ACD/LogD (pH 5.5): 3.04
    ACD/BCF (pH 5.5): 114.91
    ACD/KOC (pH 5.5): 987.42
    ACD/LogD (pH 7.4): 3.11
    ACD/BCF (pH 7.4): 136.89
    ACD/KOC (pH 7.4): 1176.33
    Polar Surface Area: 36 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 51.8±7.0 dyne/cm
    Molar Volume: 213.9±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.15E-009  (Modified Grain method)
    Subcooled liquid VP: 4.13E-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):  1.528
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9095 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.45E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.378E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -8.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2060
   Biowin2 (Non-Linear Model)     :   0.0113
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2589  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3144  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0586
   Biowin6 (MITI Non-Linear Model):   0.0180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5608
 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):  5.51E-005 Pa (4.13E-007 mm Hg)
  Log Koa (Koawin est  ): 11.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0545 
       Octanol/air (Koa) model:  0.129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.663 
       Mackay model           :  0.813 
       Octanol/air (Koa) model:  0.912 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.0498 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.787 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.738 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1416
      Log Koc:  3.151 

 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 = 1.811 (BCF = 64.7)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  8.45E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.204E+007  hours   (5.015E+005 days)
    Half-Life from Model Lake : 1.313E+008  hours   (5.471E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       0.00229         5.58         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.5             8.1e+003     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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