InChI=1/C14H12ClN3/c15-11-4-3-5-12(8-11)16-9-18-10-17-13-6-1-2-7-14(13)18/h1-8,10,16H,9H2

Inherent Properties, Identifiers and References

ChemSpider ID:	691689
Empirical Formula:	C₁₄H₁₂ClN₃
Molecular Weight:	257.7182
Nominal Mass:	257 Da
Average Mass:	257.7182 Da
Monoisotopic Mass:	257.071975 Da

Systematic Name:

N-(1H-benzimidazol-1-ylmethyl)-3-chloroaniline

SMILES:

Clc1cccc(c1)NCn2c3ccccc3nc2 Copy

InChI:

InChI=1/C14H12ClN3/c15-11-4-3-5-12(8-11)16-9-18-10-17-13-6-1-2-7-14(13)18/h1-8,10,16H,9H2 Copy

InChIKey:

SXKZFBSCQLVQJE-UHFFFAOYAU

Std. InChI:

InChI=1S/C14H12ClN3/c15-11-4-3-5-12(8-11)16-9-18-10-17-13-6-1-2-7-14(13)18/h1-8,10,16H,9H2 Copy

Std. InChIKey:

SXKZFBSCQLVQJE-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

ACD/Labs
EPI Summary
NMRShiftDB

ACD/LogP:	3.65	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	3	#H bond donors:	1
#Freely Rotating Bonds:	3	Polar Surface Area:	21.06 Å²
Index of Refraction:	1.654	Molar Refractivity:	74.08 cm³
Molar Volume:	201.9 cm³	Polarizability:	29.36 10^-24cm³
Surface Tension:	48.4 dyne/cm	Density:	1.27 g/cm³
Flash Point:	241.7 °C	Enthalpy of Vaporization:	73.96 kJ/mol
Boiling Point:	476 °C at 760 mmHg	Vapour Pressure:	3.17E-09 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.14E-008  (Modified Grain method)
    Subcooled liquid VP: 1.5E-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):  38.32
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60.373 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.29E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.549E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -7.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2087
   Biowin2 (Non-Linear Model)     :   0.0102
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2881  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2022  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0827
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6769
 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):  0.0002 Pa (1.5E-006 mm Hg)
  Log Koa (Koawin est  ): 11.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.015 
       Octanol/air (Koa) model:  0.0303 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.351 
       Mackay model           :  0.545 
       Octanol/air (Koa) model:  0.708 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.6944 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.718 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.448 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2821
      Log Koc:  3.450 

 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 = 1.777 (BCF = 59.87)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  3.29E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.857E+006  hours   (1.19E+005 days)
    Half-Life from Model Lake : 3.117E+007  hours   (1.299E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       0.00406         3.44         1000       
   Water     12.3            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.463           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

SimBioSys LASSO