ChemSpider 2D Image | (2-Nitro-1H-imidazol-1-yl)acetic acid | C5H5N3O4

(2-Nitro-1H-imidazol-1-yl)acetic acid

  • Molecular FormulaC5H5N3O4
  • Average mass171.111 Da
  • Monoisotopic mass171.028000 Da
  • ChemSpider ID290082

More details:

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

(2-Nitro-1H-imidazol-1-yl)acetic acid [ACD/IUPAC Name]
(2-Nitro-1H-imidazol-1-yl)essigsäure [German] [ACD/IUPAC Name]
1H-Imidazole-1-acetic acid, 2-nitro- [ACD/Index Name]
2-(2-Nitro-1H-imidazol-1-yl)acetic acid
22813-32-7 [RN]
Acide (2-nitro-1H-imidazol-1-yl)acétique [French] [ACD/IUPAC Name]
(2-NITROIMIDAZOL-1-YL)ACETIC ACID
2-(2-Nitroimidazol-1-yl)acetic acid
MFCD12022607

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

NCGC00014673 [DBID]
NCI60_002558 [DBID]
NCIStruc1_000016 [DBID]
NCIStruc2_000181 [DBID]
NSC302988 [DBID]
NSC-302988 [DBID]
NSC314058 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 487.2±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±3.0 kJ/mol
    Flash Point: 248.5±29.3 °C
    Index of Refraction: 1.672
    Molar Refractivity: 37.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.34
    ACD/LogD (pH 5.5): -2.59
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.09
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 101 Å2
    Polarizability: 14.8±0.5 10-24cm3
    Surface Tension: 84.8±7.0 dyne/cm
    Molar Volume: 99.9±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) =  -1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-006  (Modified Grain method)
    Subcooled liquid VP: 3.71E-005 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):  5.06e+005
       log Kow used: -1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9713e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.810E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.07  (KowWin est)
  Log Kaw used:  -10.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.947
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4337
   Biowin2 (Non-Linear Model)     :   0.2164
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0160  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8781  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2625
   Biowin6 (MITI Non-Linear Model):   0.0468
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6439
 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):  0.00495 Pa (3.71E-005 mm Hg)
  Log Koa (Koawin est  ): 8.947
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000606 
       Octanol/air (Koa) model:  0.000217 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0214 
       Mackay model           :  0.0463 
       Octanol/air (Koa) model:  0.0171 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.7198 E-12 cm3/molecule-sec
      Half-Life =     1.870 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.440 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0339 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -1.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.259E+008  hours   (1.358E+007 days)
    Half-Life from Model Lake : 3.555E+009  hours   (1.481E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       5.68e-005       44.9         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


    Advertisement