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Search term: 3584-66-5 (Found by approved synonym)
ChemSpider 2D Image | 5-Chloro-(2-trichloromethyl)benzimidazole | C8H4Cl4N2

5-Chloro-(2-trichloromethyl)benzimidazole

  • Molecular FormulaC8H4Cl4N2
  • Average mass269.943 Da
  • Monoisotopic mass267.912872 Da
  • ChemSpider ID69572

More details:

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

1H-Benzimidazole, 6-chloro-2-(trichloromethyl)- [ACD/Index Name]
222-713-8 [EINECS]
3584-66-5 [RN]
5-Chlor-2-(trichlormethyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
5-Chloro-(2-trichloromethyl)benzimidazole
5-Chloro-2-(trichloromethyl)-1H-benzimidazole [ACD/IUPAC Name]
5-Chloro-2-(trichlorométhyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
5-Chloro-2-(trichloromethyl)-1H-benzo[d]imidazole
5-chloro-2-(trichloromethyl)benzimidazole
MFCD00005595 [MDL number]
More...

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

192538_ALDRICH [DBID]
AI3-51050 [DBID]
NSC 57083 [DBID]
NSC158057 [DBID]
NSC57083 [DBID]
ZINC00389600 [DBID]
ZINC03861386 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 380.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.4±3.0 kJ/mol
Flash Point: 215.7±13.5 °C
Index of Refraction: 1.690
Molar Refractivity: 60.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 441.56
ACD/KOC (pH 5.5): 2720.18
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 411.79
ACD/KOC (pH 7.4): 2536.82
Polar Surface Area: 29 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 62.2±3.0 dyne/cm
Molar Volume: 158.4±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-007  (Modified Grain method)
    Subcooled liquid VP: 5.42E-006 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):  10.77
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.623 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.234E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -6.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0815
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6644  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8377  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0108
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2307
 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):  0.000723 Pa (5.42E-006 mm Hg)
  Log Koa (Koawin est  ): 10.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00415 
       Octanol/air (Koa) model:  0.00276 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.13 
       Mackay model           :  0.249 
       Octanol/air (Koa) model:  0.181 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5621 E-12 cm3/molecule-sec
      Half-Life =     4.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    50.097 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.19 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1248
      Log Koc:  3.096 

 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 = 2.212 (BCF = 163)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.343E+004  hours   (3060 days)
    Half-Life from Model Lake : 8.012E+005  hours   (3.338E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       0.0241          100          1000       
   Water     4.45            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.05            3.89e+004    0          
     Persistence Time: 7.58e+003 hr

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