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Inherent Properties, Identifiers and References
ChemSpider ID: 1207001
Empirical Formula: C17H13ClN4
Molecular Weight: 308.7649
Nominal Mass: 308 Da
Average Mass: 308.7649 Da
Monoisotopic Mass: 308.082874 Da
Quick Links: Permalink Similar Isomers
Systematic Name: N-(4-chlorophenyl)-2-methyl-pyrimido[3,2-a]benzimidazol-4-amine
SMILES: Clc1ccc(cc1)Nc2n3c4c(nc3nc(c2)C)cccc4
InChI: InChI=1/C17H13ClN4/c1-11-10-16(20-13-8-6-12(18)7-9-13)22-15-5-3-2​-4-14(15)21-17(22)19-11/h2-10,20H,1H3
InChIKey: CSTPGYLSVVIAMJ-UHFFFAOYAR
Associated Data Sources and Commercial Suppliers
(Details...) Predicted Properties
LogP: ACD/LogP: 4.41
XLogP: 1.90
# of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 3.62 ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 5.5): 215.62 ACD/BCF (pH 7.4): 1249.27
ACD/KOC (pH 5.5): 971.18 ACD/KOC (pH 7.4): 5626.87
#H bond acceptors: 4 #H bond donors: 1
#Freely Rotating Bonds: 2 Polar Surface Area: 33.43 Å2
Index of Refraction: 1.71 Molar Refractivity: 88.22 cm3
Molar Volume: 225.5 cm3 Polarizability: 34.97 10-24cm3
Surface Tension: 52.1 dyne/cm Density: 1.36 g/cm3
Flash Point: 234.6 °C Enthalpy of Vaporization: 72.56 kJ/mol
Boiling Point: 464.2 °C at 760 mmHg Vapour Pressure: 8.5E-09 mmHg at 25°C
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-010  (Modified Grain method)
    Subcooled liquid VP: 2.8E-008 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):  0.1479
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.975 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.801E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -11.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2390
   Biowin2 (Non-Linear Model)     :   0.0088
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1004  (months      )
   Biowin4 (Primary Survey Model) :   3.0600  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2426
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0746
 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):  3.73E-006 Pa (2.8E-008 mm Hg)
  Log Koa (Koawin est  ): 15.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.804 
       Octanol/air (Koa) model:  1.03E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.8108 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.669 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4052
      Log Koc:  3.608 

 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 = 2.688 (BCF = 487.9)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.047E+009  hours   (2.936E+008 days)
    Half-Life from Model Lake : 7.687E+010  hours   (3.203E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       2.96e-005       1.34         1000       
   Water     7.88            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  6.16            1.3e+004     0          
     Persistence Time: 3.05e+003 hr