ChemSpider 2D Image | 4-{[(2Z)-2-Imino-4-(4-methoxybenzyl)-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}phenol | C19H21N3O2

4-{[(2Z)-2-Imino-4-(4-methoxybenzyl)-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}phenol

  • Molecular FormulaC19H21N3O2
  • Average mass323.389 Da
  • Monoisotopic mass323.163391 Da
  • ChemSpider ID420219

  • Double-bond stereo - Double-bond stereo

More details:

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

4-{[(2Z)-2-Imino-4-(4-methoxybenzyl)-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}phenol [ACD/IUPAC Name]
4-{[(2Z)-2-Imino-4-(4-methoxybenzyl)-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}phenol [German] [ACD/IUPAC Name]
4-{[(2Z)-2-Imino-4-(4-méthoxybenzyl)-3-méthyl-2,3-dihydro-1H-imidazol-1-yl]méthyl}phénol [French] [ACD/IUPAC Name]
Phenol, 4-[[(2Z)-2,3-dihydro-2-imino-4-[(4-methoxyphenyl)methyl]-3-methyl-1H-imidazol-1-yl]methyl]- [ACD/Index Name]
isonaamine B

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

AIDS093412 [DBID]
AIDS-093412 [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: 496.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 254.1±31.5 °C
Index of Refraction: 1.605
Molar Refractivity: 94.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 2.69
ACD/KOC (pH 5.5): 38.46
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 20.64
ACD/KOC (pH 7.4): 295.22
Polar Surface Area: 60 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 45.2±7.0 dyne/cm
Molar Volume: 273.3±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.51E-010  (Modified Grain method)
    Subcooled liquid VP: 2.36E-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):  100.6
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1582 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.485E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -14.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8960
   Biowin2 (Non-Linear Model)     :   0.8957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4079  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4294  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0291
   Biowin6 (MITI Non-Linear Model):   0.0145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0304
 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):  3.15E-006 Pa (2.36E-008 mm Hg)
  Log Koa (Koawin est  ): 17.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  1.32E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 241.9405 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.531 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.417E+005
      Log Koc:  5.383 

 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 = 1.580 (BCF = 38.02)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.537E+013  hours   (1.057E+012 days)
    Half-Life from Model Lake : 2.768E+014  hours   (1.153E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       1.61e-008       1.02         1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.271           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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