ChemSpider 2D Image | Napamezole | C14H16N2

Napamezole

  • Molecular FormulaC14H16N2
  • Average mass212.290 Da
  • Monoisotopic mass212.131348 Da
  • ChemSpider ID50320

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

1H-Imidazole, 2-((3,4-dihydro-2-naphthalenyl)methyl)-4,5-dihydro-
1H-Imidazole, 2-[(3,4-dihydro-2-naphthalenyl)methyl]-4,5-dihydro- [ACD/Index Name]
2-((3,4-Dihydro-2-naphthalenyl)methyl)-4,5-dihydro-1H-imidazole
2-((3,4-dihydro-2-naphthyl)methyl)-2-imidazoline
2-((3,4-Dihydronaphthalen-2-yl)methyl)-4,5-dihydro-1H-imidazole
2-(3,4-Dihydro-2-naphtalénylméthyl)-4,5-dihydro-1H-imidazole [French] [ACD/IUPAC Name]
2-(3,4-Dihydro-2-naphthalenylmethyl)-4,5-dihydro-1H-imidazole [ACD/IUPAC Name]
2-(3,4-Dihydro-2-naphthalinylmethyl)-4,5-dihydro-1H-imidazol [German] [ACD/IUPAC Name]
2-(3,4-dihydronaphthalen-2-ylmethyl)-4,5-dihydro-1H-imidazole
GK4C2D295B
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5695 [DBID]
CCRIS 4693 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 397.8±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.3±3.0 kJ/mol
    Flash Point: 194.4±22.1 °C
    Index of Refraction: 1.640
    Molar Refractivity: 65.5±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.67
    ACD/LogD (pH 5.5): 1.06
    ACD/BCF (pH 5.5): 1.24
    ACD/KOC (pH 5.5): 11.00
    ACD/LogD (pH 7.4): 1.08
    ACD/BCF (pH 7.4): 1.30
    ACD/KOC (pH 7.4): 11.50
    Polar Surface Area: 24 Å2
    Polarizability: 26.0±0.5 10-24cm3
    Surface Tension: 44.6±7.0 dyne/cm
    Molar Volume: 181.8±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-007  (Modified Grain method)
    Subcooled liquid VP: 4.33E-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):  12.13
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.392 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.135E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -5.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.019
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7011
   Biowin2 (Non-Linear Model)     :   0.6390
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6552  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4729  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1725
   Biowin6 (MITI Non-Linear Model):   0.1111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0750
 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):  0.000577 Pa (4.33E-006 mm Hg)
  Log Koa (Koawin est  ): 10.019
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0052 
       Octanol/air (Koa) model:  0.00256 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.158 
       Mackay model           :  0.294 
       Octanol/air (Koa) model:  0.17 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.4746 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.776 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.226 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.837E+004
      Log Koc:  4.584 

 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 = 2.450 (BCF = 281.8)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.962E+004  hours   (1234 days)
    Half-Life from Model Lake : 3.233E+005  hours   (1.347E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       0.0107          0.258        1000       
   Water     16.6            900          1000       
   Soil      78.5            1.8e+003     1000       
   Sediment  4.84            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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