ChemSpider 2D Image | DCEBIO | C9H8Cl2N2O

DCEBIO

  • Molecular FormulaC9H8Cl2N2O
  • Average mass231.079 Da
  • Monoisotopic mass230.001373 Da
  • ChemSpider ID571086

More details:

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

2H-Benzimidazol-2-one, 5,6-dichloro-1-ethyl-1,3-dihydro- [ACD/Index Name]
5,6-Dichlor-1-ethyl-1,3-dihydro-2H-benzimidazol-2-on [German] [ACD/IUPAC Name]
5,6-Dichloro-1-ethyl-1,3-dihydro-2H-benzimidazol-2-one [ACD/IUPAC Name]
5,6-Dichloro-1-éthyl-1,3-dihydro-2H-benzimidazol-2-one [French] [ACD/IUPAC Name]
5,6-Dichloro-1-ethyl-1,3-dihydro-2H-benzimidazole-2-one
5,6-Dichloro-1-ethyl-1H-benzo[d]imidazol-2(3H)-one
60563-36-2 [RN]
DCEBIO
DC-EBIO
MFCD04040030 [MDL number]
More...

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

C13844 [DBID]
CCRIS 4693 [DBID]
D9190_SIGMA [DBID]
EU-0100434 [DBID]
Lopac-D-9190 [DBID]
NCGC00015382-01 [DBID]
NCGC00025157-01 [DBID]
Tocris-1422 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Activates Cl- conductance and hKCa3.1 channels Tocris Bioscience 1422
      CFTR Tocris Bioscience 1422
      Chloride Channels Tocris Bioscience 1422
      Ion Channels Tocris Bioscience 1422
      Stimulates Cl- secretion via the activation of hKCa3.1 (IK1) potassium channels and an apical Cl- conductance carried by the CFTR channel. More potent than its analog 1-EBIO (Cat. No. 1041). Tocris Bioscience 1422

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.592
Molar Refractivity: 55.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 397.22
ACD/KOC (pH 5.5): 2523.43
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 396.71
ACD/KOC (pH 7.4): 2520.20
Polar Surface Area: 32 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 163.6±3.0 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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.03E-006  (Modified Grain method)
    Subcooled liquid VP: 5.46E-005 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):  119.3
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1211 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.53E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.027E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -6.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2727
   Biowin2 (Non-Linear Model)     :   0.0133
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2753  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1837  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1033
   Biowin6 (MITI Non-Linear Model):   0.0199
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2129
 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):  0.00728 Pa (5.46E-005 mm Hg)
  Log Koa (Koawin est  ): 9.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000412 
       Octanol/air (Koa) model:  0.000515 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0147 
       Mackay model           :  0.0319 
       Octanol/air (Koa) model:  0.0396 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5800 E-12 cm3/molecule-sec
      Half-Life =     1.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.959 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0233 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  211.6
      Log Koc:  2.325 

 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 = 1.465 (BCF = 29.16)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  7.53E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.182E+005  hours   (4925 days)
    Half-Life from Model Lake :  1.29E+006  hours   (5.373E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       0.0561          29.9         1000       
   Water     14.1            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.213           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

Click to predict properties on the Chemicalize site


Advertisement