ChemSpider 2D Image | 2-(1-Naphthylmethyl)-1-propyl-1H-benzimidazole | C21H20N2

2-(1-Naphthylmethyl)-1-propyl-1H-benzimidazole

  • Molecular FormulaC21H20N2
  • Average mass300.397 Da
  • Monoisotopic mass300.162659 Da
  • ChemSpider ID1261853

More details:






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

1H-Benzimidazole, 2-(1-naphthalenylmethyl)-1-propyl- [ACD/Index Name]
2-(1-Naphthylmethyl)-1-propyl-1H-benzimidazol [German] [ACD/IUPAC Name]
2-(1-Naphthylmethyl)-1-propyl-1H-benzimidazole [ACD/IUPAC Name]
2-(1-Naphtylméthyl)-1-propyl-1H-benzimidazole [French] [ACD/IUPAC Name]
2-(naphthalen-1-ylmethyl)-1-propyl-1H-benzimidazole
2-(naphthalen-1-ylmethyl)-1-propylbenzimidazole
2-(naphthylmethyl)-1-propylbenzimidazole
2-[(naphthalen-1-yl)methyl]-1-propyl-1H-1,3-benzodiazole
82075-75-0 [RN]

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

ZINC01473117 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 520.9±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 268.8±24.3 °C
Index of Refraction: 1.626
Molar Refractivity: 96.0±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.06
ACD/LogD (pH 5.5): 5.34
ACD/BCF (pH 5.5): 5484.54
ACD/KOC (pH 5.5): 12991.27
ACD/LogD (pH 7.4): 5.70
ACD/BCF (pH 7.4): 12568.73
ACD/KOC (pH 7.4): 29771.66
Polar Surface Area: 18 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 42.5±7.0 dyne/cm
Molar Volume: 271.2±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) =  6.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.28E-010  (Modified Grain method)
    Subcooled liquid VP: 3.52E-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):  0.004853
       log Kow used: 6.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0081916 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.486E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.20  (KowWin est)
  Log Kaw used:  -5.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6592
   Biowin2 (Non-Linear Model)     :   0.3363
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4605  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3458  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0476
   Biowin6 (MITI Non-Linear Model):   0.0168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3630
 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):  4.69E-006 Pa (3.52E-008 mm Hg)
  Log Koa (Koawin est  ): 11.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.639 
       Octanol/air (Koa) model:  0.0793 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.864 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.5262 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.876 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.025E+005
      Log Koc:  5.701 

 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 = 4.070 (BCF = 1.176e+004)
       log Kow used: 6.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8458  hours   (352.4 days)
    Half-Life from Model Lake : 9.242E+004  hours   (3851 days)

 Removal In Wastewater Treatment:
    Total removal:              92.84  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.07  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       0.0284          1.75         1000       
   Water     3.31            900          1000       
   Soil      34.1            1.8e+003     1000       
   Sediment  62.5            8.1e+003     0          
     Persistence Time: 2.69e+003 hr




                    

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