ChemSpider 2D Image | 2-Isopropyl-1-(2-naphthylmethyl)-1H-benzimidazole | C21H20N2

2-Isopropyl-1-(2-naphthylmethyl)-1H-benzimidazole

  • Molecular FormulaC21H20N2
  • Average mass300.397 Da
  • Monoisotopic mass300.162659 Da
  • ChemSpider ID1119324

More details:

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

1H-Benzimidazole, 2-(1-methylethyl)-1-(2-naphthalenylmethyl)- [ACD/Index Name]
2-Isopropyl-1-(2-naphthylmethyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
2-Isopropyl-1-(2-naphthylmethyl)-1H-benzimidazole [ACD/IUPAC Name]
2-Isopropyl-1-(2-naphtylméthyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
1-(naphthalen-2-ylmethyl)-2-(propan-2-yl)-1H-benzimidazole
1-(naphthalen-2-ylmethyl)-2-propan-2-ylbenzimidazole
2-(methylethyl)-1-(2-naphthylmethyl)benzimidazole
380873-29-0 [RN]
AC1LPP8N
AGN-PC-0K3UFM
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01169119 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 509.3±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±3.0 kJ/mol
    Flash Point: 261.8±24.3 °C
    Index of Refraction: 1.627
    Molar Refractivity: 95.8±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.87
    ACD/LogD (pH 5.5): 5.04
    ACD/BCF (pH 5.5): 2904.03
    ACD/KOC (pH 5.5): 7203.77
    ACD/LogD (pH 7.4): 5.60
    ACD/BCF (pH 7.4): 10498.75
    ACD/KOC (pH 7.4): 26043.34
    Polar Surface Area: 18 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 41.2±7.0 dyne/cm
    Molar Volume: 270.3±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) =  6.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.61E-010  (Modified Grain method)
    Subcooled liquid VP: 5.29E-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):  0.005608
       log Kow used: 6.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013728 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]:  5.364E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.12  (KowWin est)
  Log Kaw used:  -5.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.429
      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)    :  -0.1558
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4615
 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):  7.05E-006 Pa (5.29E-008 mm Hg)
  Log Koa (Koawin est  ): 11.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.425 
       Octanol/air (Koa) model:  0.0659 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  0.841 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.2901 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.902 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.212E+005
      Log Koc:  5.624 

 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 = 4.014 (BCF = 1.032e+004)
       log Kow used: 6.12 (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:              92.60  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.83  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       0.03            1.8          1000       
   Water     3.57            900          1000       
   Soil      35.1            1.8e+003     1000       
   Sediment  61.4            8.1e+003     0          
     Persistence Time: 2.62e+003 hr

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