ChemSpider 2D Image | N-(2-Furylmethyl)-2-(2-methyl-5-nitro-1H-imidazol-1-yl)acetamide | C11H12N4O4

N-(2-Furylmethyl)-2-(2-methyl-5-nitro-1H-imidazol-1-yl)acetamide

  • Molecular FormulaC11H12N4O4
  • Average mass264.237 Da
  • Monoisotopic mass264.085846 Da
  • ChemSpider ID921115

More details:

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

1H-Imidazole-1-acetamide, N-(2-furanylmethyl)-2-methyl-5-nitro- [ACD/Index Name]
N-(2-Furylmethyl)-2-(2-methyl-5-nitro-1H-imidazol-1-yl)acetamid [German] [ACD/IUPAC Name]
N-(2-Furylmethyl)-2-(2-methyl-5-nitro-1H-imidazol-1-yl)acetamide [ACD/IUPAC Name]
N-(2-Furylméthyl)-2-(2-méthyl-5-nitro-1H-imidazol-1-yl)acétamide [French] [ACD/IUPAC Name]
N-(2-furylmethyl)-2-(2-methyl-5-nitroimidazolyl)acetamide
N-(furan-2-ylmethyl)-2-(2-methyl-5-nitro-1H-imidazol-1-yl)acetamide
N-(FURAN-2-YLMETHYL)-2-(2-METHYL-5-NITROIMIDAZOL-1-YL)ACETAMIDE
N-[(FURAN-2-YL)METHYL]-2-(2-METHYL-5-NITRO-1H-IMIDAZOL-1-YL)ACETAMIDE
N-Furan-2-ylmethyl-2-(2-methyl-5-nitro-imidazol-1-yl)-acetamide

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

A3692/0156670 [DBID]
BAS 05493103 [DBID]
ZINC00794562 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 578.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 303.8±28.7 °C
Index of Refraction: 1.648
Molar Refractivity: 65.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.23
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.76
ACD/KOC (pH 5.5): 52.24
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.76
ACD/KOC (pH 7.4): 52.25
Polar Surface Area: 106 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 60.7±7.0 dyne/cm
Molar Volume: 181.2±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.65E-010  (Modified Grain method)
    Subcooled liquid VP: 6.3E-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):  853.1
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27160 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.37E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.118E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -12.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5815
   Biowin2 (Non-Linear Model)     :   0.5041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3166  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4950  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0669
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6807
 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):  8.4E-006 Pa (6.3E-008 mm Hg)
  Log Koa (Koawin est  ): 13.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.357 
       Octanol/air (Koa) model:  8.85 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.928 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.6583 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.119 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  825.8
      Log Koc:  2.917 

 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 = 0.178 (BCF = 1.505)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  9.37E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.016E+011  hours   (4.232E+009 days)
    Half-Life from Model Lake : 1.108E+012  hours   (4.617E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.37e-006       2.24         1000       
   Water     38.9            900          1000       
   Soil      61              1.8e+003     1000       
   Sediment  0.085           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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