Found 107 results

Search term: DATA_SOURCE in ('Chemical Biology Department, Max Planck Institute of Molecular Physiology')
ChemSpider 2D Image | 5-(1,3-Benzodioxol-5-yl)-N-benzyl-1-methyl-1H-imidazol-2-amine | C18H17N3O2

5-(1,3-Benzodioxol-5-yl)-N-benzyl-1-methyl-1H-imidazol-2-amine

  • Molecular FormulaC18H17N3O2
  • Average mass307.346 Da
  • Monoisotopic mass307.132080 Da
  • ChemSpider ID562155

More details:

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

1H-Imidazol-2-amine, 5-(1,3-benzodioxol-5-yl)-1-methyl-N-(phenylmethyl)- [ACD/Index Name]
5-(1,3-Benzodioxol-5-yl)-N-benzyl-1-methyl-1H-imidazol-2-amin [German] [ACD/IUPAC Name]
5-(1,3-Benzodioxol-5-yl)-N-benzyl-1-methyl-1H-imidazol-2-amine [ACD/IUPAC Name]
5-(1,3-Benzodioxol-5-yl)-N-benzyl-1-méthyl-1H-imidazol-2-amine [French] [ACD/IUPAC Name]
(5-Benzo[1,3]dioxol-5-yl-1-methyl-1H-imidazol-2-yl)-benzyl-amine
[5-(1,3-benzodioxol-5-yl)-1-methyl-imidazol-2-yl]-benzyl-amine;oxalic acid

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

BAS 11100526 [DBID]
ZINC00819149 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 523.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 270.6±32.9 °C
Index of Refraction: 1.652
Molar Refractivity: 88.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 2.51
ACD/KOC (pH 5.5): 19.69
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 85.01
ACD/KOC (pH 7.4): 667.65
Polar Surface Area: 48 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 48.4±7.0 dyne/cm
Molar Volume: 240.6±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-010  (Modified Grain method)
    Subcooled liquid VP: 3.26E-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):  4.026
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8344 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.435E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -10.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.767
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7594
   Biowin2 (Non-Linear Model)     :   0.9540
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2908  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4550  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0689
   Biowin6 (MITI Non-Linear Model):   0.0238
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0667
 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):  4.35E-006 Pa (3.26E-008 mm Hg)
  Log Koa (Koawin est  ): 14.767
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.69 
       Octanol/air (Koa) model:  144 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.6317 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.852 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3052
      Log Koc:  3.485 

 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 = 2.403 (BCF = 252.8)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.291E+009  hours   (9.546E+007 days)
    Half-Life from Model Lake : 2.499E+010  hours   (1.041E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       0.000125        1.7          1000       
   Water     10.9            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  2.76            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

Click to predict properties on the Chemicalize site


Advertisement