InChI=1/C20H19N3/c1-14-22-19-12-17(10-11-20(19)23(14)2)21-13-16-8-5-7-15-6-3-4-9-18(15)16/h3-12,21H,13H2,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	667771
Empirical Formula:	C₂₀H₁₉N₃
Molecular Weight:	301.385
Nominal Mass:	301 Da
Average Mass:	301.385 Da
Monoisotopic Mass:	301.157898 Da

Systematic Name:

1,2-dimethyl-N-(naphthalen-1-ylmethyl)-1H-benzimidazol-5-amine

SMILES:

n2c1cc(ccc1n(c2C)C)NCc4c3ccccc3ccc4 Copy

InChI:

InChI=1/C20H19N3/c1-14-22-19-12-17(10-11-20(19)23(14)2)21-13-16-8-5-7-15-6-3-4-9-18(15)16/h3-12,21H,13H2,1-2H3 Copy

InChIKey:

AAFNZQHXYRGAHW-UHFFFAOYAY

Std. InChI:

InChI=1S/C20H19N3/c1-14-22-19-12-17(10-11-20(19)23(14)2)21-13-16-8-5-7-15-6-3-4-9-18(15)16/h3-12,21H,13H2,1-2H3 Copy

Std. InChIKey:

AAFNZQHXYRGAHW-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	4.13	# 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:	1.647	Molar Refractivity:	94.21 cm³
Molar Volume:	258.9 cm³	Polarizability:	37.35 10^-24cm³
Surface Tension:	43.7 dyne/cm	Density:	1.16 g/cm³
Flash Point:	282.2 °C	Enthalpy of Vaporization:	82.13 kJ/mol
Boiling Point:	543 °C at 760 mmHg	Vapour Pressure:	7.46E-12 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-010  (Modified Grain method)
    Subcooled liquid VP: 1.96E-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):  0.1233
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.54747 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.28E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.918E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -8.666  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.206
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4250
   Biowin2 (Non-Linear Model)     :   0.0691
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3233  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2360  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2738
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8547
 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):  2.61E-006 Pa (1.96E-008 mm Hg)
  Log Koa (Koawin est  ): 13.206
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15 
       Octanol/air (Koa) model:  3.94 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.9582 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.614 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.164E+005
      Log Koc:  5.500 

 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 = 2.798 (BCF = 628.6)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  5.28E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.925E+007  hours   (8.021E+005 days)
    Half-Life from Model Lake :   2.1E+008  hours   (8.75E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       0.0154          1.23         1000       
   Water     11.5            900          1000       
   Soil      79              1.8e+003     1000       
   Sediment  9.48            8.1e+003     0          
     Persistence Time: 1.65e+003 hr

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