ChemSpider 2D Image | N-(3-Methoxybenzyl)-5-(4-methoxyphenyl)-1-methyl-1H-imidazol-2-amine | C19H21N3O2

N-(3-Methoxybenzyl)-5-(4-methoxyphenyl)-1-methyl-1H-imidazol-2-amine

  • Molecular FormulaC19H21N3O2
  • Average mass323.389 Da
  • Monoisotopic mass323.163391 Da
  • ChemSpider ID934988

More details:

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

1H-Imidazol-2-amine, 5-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-1-methyl- [ACD/Index Name]
5-(4-METHOXYPHENYL)-N-[(3-METHOXYPHENYL)METHYL]-1-METHYL-1H-IMIDAZOL-2-AMINE
5-(4-METHOXYPHENYL)-N-[(3-METHOXYPHENYL)METHYL]-1-METHYLIMIDAZOL-2-AMINE
827327-28-6 [RN]
N-(3-Methoxybenzyl)-5-(4-methoxyphenyl)-1-methyl-1H-imidazol-2-amin [German] [ACD/IUPAC Name]
N-(3-Methoxybenzyl)-5-(4-methoxyphenyl)-1-methyl-1H-imidazol-2-amine [ACD/IUPAC Name]
N-(3-Méthoxybenzyl)-5-(4-méthoxyphényl)-1-méthyl-1H-imidazol-2-amine [French] [ACD/IUPAC Name]
(3-Methoxy-benzyl)-[5-(4-methoxy-phenyl)-1-methyl-1H-imidazol-2-yl]-amine
Malat1 inhibitor compound 5
MALAT1-IN-1
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 11100438 [DBID]
ZINC00819125 [DBID]
  • Experimental Physico-chemical Properties

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

Density: 1.1±0.1 g/cm3
Boiling Point: 534.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 276.8±32.9 °C
Index of Refraction: 1.583
Molar Refractivity: 94.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 5.54
ACD/KOC (pH 5.5): 34.48
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 189.02
ACD/KOC (pH 7.4): 1176.90
Polar Surface Area: 48 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 40.0±7.0 dyne/cm
Molar Volume: 283.5±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-010  (Modified Grain method)
    Subcooled liquid VP: 3.09E-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):  2.66
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2414 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.135E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -10.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6237
   Biowin2 (Non-Linear Model)     :   0.7322
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2333  (months      )
   Biowin4 (Primary Survey Model) :   3.4270  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0023
   Biowin6 (MITI Non-Linear Model):   0.0124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1906
 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):  4.12E-006 Pa (3.09E-008 mm Hg)
  Log Koa (Koawin est  ): 14.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.728 
       Octanol/air (Koa) model:  60 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 181.7400 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.706 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4964
      Log Koc:  3.696 

 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 = 2.480 (BCF = 301.7)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.799E+008  hours   (3.25E+007 days)
    Half-Life from Model Lake : 8.508E+009  hours   (3.545E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.000253        1.41         1000       
   Water     8.35            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  3.43            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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