ChemSpider 2D Image | 1-(5-Chloro-1-methyl-1H-imidazol-2-yl)-N-(2-chloro-5-nitrobenzyl)-N-methylmethanamine | C13H14Cl2N4O2

1-(5-Chloro-1-methyl-1H-imidazol-2-yl)-N-(2-chloro-5-nitrobenzyl)-N-methylmethanamine

  • Molecular FormulaC13H14Cl2N4O2
  • Average mass329.182 Da
  • Monoisotopic mass328.049377 Da
  • ChemSpider ID17103540

More details:

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

1-(5-Chlor-1-methyl-1H-imidazol-2-yl)-N-(2-chlor-5-nitrobenzyl)-N-methylmethanamin [German] [ACD/IUPAC Name]
1-(5-Chloro-1-methyl-1H-imidazol-2-yl)-N-(2-chloro-5-nitrobenzyl)-N-methylmethanamine [ACD/IUPAC Name]
1-(5-Chloro-1-méthyl-1H-imidazol-2-yl)-N-(2-chloro-5-nitrobenzyl)-N-méthylméthanamine [French] [ACD/IUPAC Name]
1H-Imidazole-2-methanamine, 5-chloro-N-[(2-chloro-5-nitrophenyl)methyl]-N,1-dimethyl- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 482.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.7±3.0 kJ/mol
Flash Point: 245.6±28.7 °C
Index of Refraction: 1.628
Molar Refractivity: 82.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 50.77
ACD/KOC (pH 5.5): 423.68
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 148.44
ACD/KOC (pH 7.4): 1238.67
Polar Surface Area: 67 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 50.7±7.0 dyne/cm
Molar Volume: 233.4±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-009  (Modified Grain method)
    Subcooled liquid VP: 3.06E-007 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):  134.5
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.558 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.67E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.694E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -9.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.324
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2843
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6341  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6457  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6050
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8129
 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):  4.08E-005 Pa (3.06E-007 mm Hg)
  Log Koa (Koawin est  ): 12.324
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0735 
       Octanol/air (Koa) model:  0.518 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.726 
       Mackay model           :  0.855 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.8354 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.108 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.791 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8081
      Log Koc:  3.907 

 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 = 1.470 (BCF = 29.49)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  7.67E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.385E+008  hours   (5.771E+006 days)
    Half-Life from Model Lake : 1.511E+009  hours   (6.295E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       8.34e-005       2.22         1000       
   Water     8.26            4.32e+003    1000       
   Soil      91.6            8.64e+003    1000       
   Sediment  0.15            3.89e+004    0          
     Persistence Time: 5.89e+003 hr

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