ChemSpider 2D Image | 2-Butyl-4-chloro-1-(2-nitrobenzyl)imidazole-5-acetic acid | C16H18ClN3O4

2-Butyl-4-chloro-1-(2-nitrobenzyl)imidazole-5-acetic acid

  • Molecular FormulaC16H18ClN3O4
  • Average mass351.785 Da
  • Monoisotopic mass351.098572 Da
  • ChemSpider ID170426

More details:

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

[2-Butyl-4-chlor-1-(2-nitrobenzyl)-1H-imidazol-5-yl]essigsäure [German] [ACD/IUPAC Name]
[2-Butyl-4-chloro-1-(2-nitrobenzyl)-1H-imidazol-5-yl]acetic acid [ACD/IUPAC Name]
1H-Imidazole-5-acetic acid, 2-butyl-4-chloro-1-[(2-nitrophenyl)methyl]- [ACD/Index Name]
2-Butyl-4-chloro-1-(2-nitrobenzyl)imidazole-5-acetic acid
Acide [2-butyl-4-chloro-1-(2-nitrobenzyl)-1H-imidazol-5-yl]acétique [French] [ACD/IUPAC Name]
[2-Butyl-5-chloro-3-(2-nitro-benzyl)-3H-imidazol-4-yl]-acetic acid
2-[2-Butyl-5-chloro-3-[(2-nitrophenyl)methyl]imidazol-4-yl]acetic acid

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

Density: 1.4±0.1 g/cm3
Boiling Point: 544.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 283.1±28.7 °C
Index of Refraction: 1.617
Molar Refractivity: 90.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 5.41
ACD/KOC (pH 5.5): 45.38
ACD/LogD (pH 7.4): 0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 53.3±7.0 dyne/cm
Molar Volume: 257.0±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-011  (Modified Grain method)
    Subcooled liquid VP: 3.76E-009 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):  1.487
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.57056 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.658E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -10.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3831
   Biowin2 (Non-Linear Model)     :   0.0537
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5588  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5840  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3697
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5714
 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):  5.01E-007 Pa (3.76E-009 mm Hg)
  Log Koa (Koawin est  ): 15.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.98 
       Octanol/air (Koa) model:  254 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.6380 E-12 cm3/molecule-sec
      Half-Life =     0.251 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.010 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2268
      Log Koc:  3.356 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.738E+009  hours   (1.141E+008 days)
    Half-Life from Model Lake : 2.987E+010  hours   (1.245E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       0.00101         6.02         1000       
   Water     10.6            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  4.28            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

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