ChemSpider 2D Image | alinastine | C28H39N3O

alinastine

  • Molecular FormulaC28H39N3O
  • Average mass433.629 Da
  • Monoisotopic mass433.309326 Da
  • ChemSpider ID117351

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

1-(2-Ethoxyethyl)-2-(1-{2-[4-(2-methyl-2-propanyl)phenyl]ethyl}-4-piperidinyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
1-(2-Ethoxyethyl)-2-(1-{2-[4-(2-methyl-2-propanyl)phenyl]ethyl}-4-piperidinyl)-1H-benzimidazole [ACD/IUPAC Name]
1-(2-Éthoxyéthyl)-2-(1-{2-[4-(2-méthyl-2-propanyl)phényl]éthyl}-4-pipéridinyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
154541-72-7 [RN]
1H-Benzimidazole, 2-[1-[2-[4-(1,1-dimethylethyl)phenyl]ethyl]-4-piperidinyl]-1-(2-ethoxyethyl)- [ACD/Index Name]
2-(1-(2-(4-(1,1-dimethylethyl)phenyl)ethyl)-4-piperidinyl)-1-(2-(ethyloxy)ethyl)-1H-benzimidazole
2-(1-(p-tert-Bytylphenethyl)-4-piperidyl)-1-(2-ethoxyethyl)benzimidazole
2-{1-[2-(4-tert-Butylphenyl)ethyl]piperidin-4-yl}-1-(2-ethoxyethyl)-1H-benzimidazole
alinastina [Spanish] [INN]
alinastine [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7376 [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: 574.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.0±3.0 kJ/mol
    Flash Point: 301.1±30.1 °C
    Index of Refraction: 1.576
    Molar Refractivity: 133.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.76
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 49.33
    ACD/KOC (pH 5.5): 84.13
    ACD/LogD (pH 7.4): 5.10
    ACD/BCF (pH 7.4): 2199.75
    ACD/KOC (pH 7.4): 3751.68
    Polar Surface Area: 30 Å2
    Polarizability: 52.9±0.5 10-24cm3
    Surface Tension: 39.0±7.0 dyne/cm
    Molar Volume: 403.6±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) =  6.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-012  (Modified Grain method)
    Subcooled liquid VP: 4.03E-010 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):  0.02345
       log Kow used: 6.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024671 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.917E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.93  (KowWin est)
  Log Kaw used:  -8.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0861
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6156  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6339  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3152
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4912
 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):  5.37E-008 Pa (4.03E-010 mm Hg)
  Log Koa (Koawin est  ): 15.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  55.8 
       Octanol/air (Koa) model:  2.03E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.1353 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.602 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.73E+006
      Log Koc:  6.238 

 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 = 4.632 (BCF = 4.289e+004)
       log Kow used: 6.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.838E+007  hours   (2.016E+006 days)
    Half-Life from Model Lake : 5.278E+008  hours   (2.199E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.81  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.03  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       0.00485         1.2          1000       
   Water     0.843           4.32e+003    1000       
   Soil      41.9            8.64e+003    1000       
   Sediment  57.3            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

    Click to predict properties on the Chemicalize site


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