ChemSpider 2D Image | 1-(3,4-Dichlorobenzyl)-1H-benzimidazol-2-amine | C14H11Cl2N3

1-(3,4-Dichlorobenzyl)-1H-benzimidazol-2-amine

  • Molecular FormulaC14H11Cl2N3
  • Average mass292.163 Da
  • Monoisotopic mass291.032990 Da
  • ChemSpider ID775782

More details:

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

1-(3,4-Dichlorbenzyl)-1H-benzimidazol-2-amin [German] [ACD/IUPAC Name]
1-(3,4-Dichlorobenzyl)-1H-benzimidazol-2-amine [ACD/IUPAC Name]
1-(3,4-Dichlorobenzyl)-1H-benzimidazol-2-amine [French] [ACD/IUPAC Name]
1H-Benzimidazol-2-amine, 1-[(3,4-dichlorophenyl)methyl]- [ACD/Index Name]
1-(3,4-Dichloro-benzyl)-1H-benzoimidazol-2-ylamine
1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-amine
377760-19-5 [RN]
AC1LHI19
AGN-PC-0JXM00
AX8
More...

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

BAS 03791299 [DBID]
TimTec1_007614 [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: 503.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 258.5±32.9 °C
Index of Refraction: 1.688
Molar Refractivity: 77.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 145.32
ACD/KOC (pH 5.5): 750.70
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 776.26
ACD/KOC (pH 7.4): 4009.89
Polar Surface Area: 44 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 53.2±7.0 dyne/cm
Molar Volume: 203.4±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-009  (Modified Grain method)
    Subcooled liquid VP: 1.56E-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):  2.285
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6963 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.886E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -8.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0099
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0054  (months      )
   Biowin4 (Primary Survey Model) :   2.9871  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3006
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9216
 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):  2.08E-005 Pa (1.56E-007 mm Hg)
  Log Koa (Koawin est  ): 12.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.144 
       Octanol/air (Koa) model:  1.29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.839 
       Mackay model           :  0.92 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.9291 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.88 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.331E+004
      Log Koc:  4.523 

 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 = 2.704 (BCF = 506.3)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.203E+006  hours   (3.418E+005 days)
    Half-Life from Model Lake : 8.949E+007  hours   (3.729E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.00402         1.27         1000       
   Water     8.36            1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  6.85            1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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