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Search term: 4857-04-9 (Found by approved synonym)
ChemSpider 2D Image | 2-(Chloromethyl)benzimidazole | C8H7ClN2

2-(Chloromethyl)benzimidazole

  • Molecular FormulaC8H7ClN2
  • Average mass166.608 Da
  • Monoisotopic mass166.029770 Da
  • ChemSpider ID70931

More details:

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

1H-Benzimidazole, 2-(chloromethyl)- [ACD/Index Name]
2-(Chlormethyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
2-(Chloromethyl)-1H-1,3-Benzodiazole
2-(Chloromethyl)-1H-benzimidazole [ACD/IUPAC Name]
2-(Chlorométhyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
2-(Chloromethyl)benzimidazole
225-452-8 [EINECS]
4857-04-9 [RN]
04/09/4857
09/04/57
More...

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

MFCD00005602 [DBID]
4857-4-9 [DBID]
Bionet2_000972 [DBID]
C52055_ALDRICH [DBID]
CCRIS 4693 [DBID]
NCIOpen2_001638 [DBID]
NSC103708 [DBID]
NSC15436 [DBID]
PDC 6886 [DBID]
ZERO/001716 [DBID]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 371.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.4±3.0 kJ/mol
Flash Point: 209.9±8.8 °C
Index of Refraction: 1.680
Molar Refractivity: 46.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 15.44
ACD/KOC (pH 5.5): 229.89
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.77
ACD/KOC (pH 7.4): 294.36
Polar Surface Area: 29 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 58.9±3.0 dyne/cm
Molar Volume: 122.8±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-006  (Modified Grain method)
    Subcooled liquid VP: 3.1E-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):  1164
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  544.98 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 :   1.43E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.309E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -5.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.273
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5568
   Biowin2 (Non-Linear Model)     :   0.2297
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6578  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5067  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1947
   Biowin6 (MITI Non-Linear Model):   0.0713
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4324
 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):  0.00413 Pa (3.1E-005 mm Hg)
  Log Koa (Koawin est  ): 7.273
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000726 
       Octanol/air (Koa) model:  4.6E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0255 
       Mackay model           :  0.0549 
       Octanol/air (Koa) model:  0.000368 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.4830 E-12 cm3/molecule-sec
      Half-Life =     0.285 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.424 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0402 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  337.9
      Log Koc:  2.529 

 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 = 0.868 (BCF = 7.373)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5286  hours   (220.3 days)
    Half-Life from Model Lake : 5.777E+004  hours   (2407 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.3             6.85         1000       
   Water     28.6            900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  0.116           8.1e+003     0          
     Persistence Time: 899 hr

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