ChemSpider 2D Image | Imoxiterol | C20H25N3O3

Imoxiterol

  • Molecular FormulaC20H25N3O3
  • Average mass355.431 Da
  • Monoisotopic mass355.189606 Da
  • ChemSpider ID59100

More details:

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

2-(3-(1-Benzimidazolyl)-1-methylpropylamino)-1-(4-hydroxy-3-methoxyphenyl)ethanol
4-(2-((3-(1H-Benzimidazol-1-yl)-1-methylpropyl)amino)-1-(hydroxy)ethyl)-2-(methyloxy)phenol
4-(2-{[4-(1H-Benzimidazol-1-yl)-2-butanyl]amino}-1-hydroxyethyl)-2-methoxyphenol [ACD/IUPAC Name]
4-(2-{[4-(1H-Benzimidazol-1-yl)-2-butanyl]amino}-1-hydroxyethyl)-2-methoxyphenol [German] [ACD/IUPAC Name]
4-(2-{[4-(1H-Benzimidazol-1-yl)-2-butanyl]amino}-1-hydroxyéthyl)-2-méthoxyphénol [French] [ACD/IUPAC Name]
88578-07-8 [RN]
a-(((3-(1-Benzimidazolyl)-1-methylpropyl)amino)methyl)vanillyl Alcohol
Benzenemethanol, α-[[[3-(1H-benzimidazol-1-yl)-1-methylpropyl]amino]methyl]-4-hydroxy-3-methoxy- [ACD/Index Name]
Imoxiterol [INN]
UNII:UR4924C6G2
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5647 [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: 590.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.6±3.0 kJ/mol
Flash Point: 310.8±32.9 °C
Index of Refraction: 1.609
Molar Refractivity: 99.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): -1.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.79
Polar Surface Area: 80 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 46.0±7.0 dyne/cm
Molar Volume: 288.5±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-014  (Modified Grain method)
    Subcooled liquid VP: 4.07E-012 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):  1241
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13481 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.97E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.726E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -17.390  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1386
   Biowin2 (Non-Linear Model)     :   0.9660
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5964  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6245  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2630
   Biowin6 (MITI Non-Linear Model):   0.0599
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4275
 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):  5.43E-010 Pa (4.07E-012 mm Hg)
  Log Koa (Koawin est  ): 19.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.53E+003 
       Octanol/air (Koa) model:  5.5E+006 
   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 = 179.1882 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.716 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  8638
      Log Koc:  3.936 

 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 = 0.159 (BCF = 1.441)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  9.97E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.107E+016  hours   (4.613E+014 days)
    Half-Life from Model Lake : 1.208E+017  hours   (5.032E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       3.35e-007       1.43         1000       
   Water     23.8            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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