ChemSpider 2D Image | naamine A | C19H21N3O2

naamine A

  • Molecular FormulaC19H21N3O2
  • Average mass323.389 Da
  • Monoisotopic mass323.163391 Da
  • ChemSpider ID8194660

More details:

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

4-{[2-Amino-4-(4-methoxybenzyl)-1-methyl-1H-imidazol-5-yl]methyl}phenol [ACD/IUPAC Name]
4-{[2-Amino-4-(4-methoxybenzyl)-1-methyl-1H-imidazol-5-yl]methyl}phenol [German] [ACD/IUPAC Name]
4-{[2-Amino-4-(4-méthoxybenzyl)-1-méthyl-1H-imidazol-5-yl]méthyl}phénol [French] [ACD/IUPAC Name]
naamine A
naamine-A
Phenol, 4-[[2-amino-4-[(4-methoxyphenyl)methyl]-1-methyl-1H-imidazol-5-yl]methyl]- [ACD/Index Name]
110189-03-2 [RN]
4-((4-(4-methoxybenzyl)-2-amino-1-methyl-1H-imidazol-5-yl)methyl)phenol
Phenol,4-[[2-amino-4-[(4-methoxyphenyl)methyl]-1-methyl-1H-imidazol-5-yl]methyl]-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 563.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.8±3.0 kJ/mol
Flash Point: 294.4±32.9 °C
Index of Refraction: 1.615
Molar Refractivity: 93.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 1.31
ACD/KOC (pH 5.5): 9.03
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 27.40
ACD/KOC (pH 7.4): 188.80
Polar Surface Area: 73 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 45.6±7.0 dyne/cm
Molar Volume: 267.2±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.41E-012  (Modified Grain method)
    Subcooled liquid VP: 6.21E-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):  6.434
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.469 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.917E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -13.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7169
   Biowin2 (Non-Linear Model)     :   0.6944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1981  (months      )
   Biowin4 (Primary Survey Model) :   3.2525  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1930
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3492
 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):  8.28E-008 Pa (6.21E-010 mm Hg)
  Log Koa (Koawin est  ): 17.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.2 
       Octanol/air (Koa) model:  9.98E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.7755 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.213 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.435E+004
      Log Koc:  4.386 

 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 = 2.657 (BCF = 453.7)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.63E+011  hours   (3.179E+010 days)
    Half-Life from Model Lake : 8.323E+012  hours   (3.468E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       1.32e-005       2.43         1000       
   Water     7.96            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  5.66            1.3e+004     0          
     Persistence Time: 3.03e+003 hr

Click to predict properties on the Chemicalize site


Advertisement