ChemSpider 2D Image | 613770 | C6H7N3O4

613770

  • Molecular FormulaC6H7N3O4
  • Average mass185.137 Da
  • Monoisotopic mass185.043655 Da
  • ChemSpider ID103119

More details:






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

(2-Methyl-5-nitro-1H-imidazol-1-yl)acetic acid [ACD/IUPAC Name]
(2-Methyl-5-nitro-1H-imidazol-1-yl)essigsäure [German] [ACD/IUPAC Name]
1010-93-1 [RN]
1-Carboxymethylmetronidazole
1H-Imidazole-1-acetic acid, 2-methyl-5-nitro- [ACD/Index Name]
2-(2-methyl-5-nitro-1H-imidazol-1-yl)acetic acid
2-methyl-5-nitroimidazol-1-ylacetic acid
2-Methyl-5-nitroimidazol-1-yl-acetic acid
2-Methyl-5-nitroimidazole-1-acetic acid
613770
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

69IKL472BQ [DBID]
A3443/0146192 [DBID]
BAS 07867254 [DBID]
CCRIS 2147 [DBID]
UNII:69IKL472BQ [DBID]
UNII-69IKL472BQ [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 475.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 241.6±23.2 °C
Index of Refraction: 1.646
Molar Refractivity: 41.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.06
ACD/LogD (pH 5.5): -1.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 71.0±7.0 dyne/cm
Molar Volume: 115.2±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) =  -0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.33E-007  (Modified Grain method)
    Subcooled liquid VP: 1.95E-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):  1.475e+005
       log Kow used: -0.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9272e+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 :   2.59E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.376E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.52  (KowWin est)
  Log Kaw used:  -9.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4817
   Biowin2 (Non-Linear Model)     :   0.2873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9102  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7893  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2540
   Biowin6 (MITI Non-Linear Model):   0.0380
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3676
 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):  0.0026 Pa (1.95E-005 mm Hg)
  Log Koa (Koawin est  ): 9.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00115 
       Octanol/air (Koa) model:  0.0007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.04 
       Mackay model           :  0.0845 
       Octanol/air (Koa) model:  0.053 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.2125 E-12 cm3/molecule-sec
      Half-Life =     2.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0623 (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: -0.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.076E+008  hours   (1.282E+007 days)
    Half-Life from Model Lake : 3.355E+009  hours   (1.398E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.41e-005       49.2         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr




                    

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