ChemSpider 2D Image | Ethyl (5-iodo-4-nitro-1H-imidazol-1-yl)acetate | C7H8IN3O4

Ethyl (5-iodo-4-nitro-1H-imidazol-1-yl)acetate

  • Molecular FormulaC7H8IN3O4
  • Average mass325.061 Da
  • Monoisotopic mass324.955933 Da
  • ChemSpider ID10438820

More details:

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

(5-Iodo-4-nitro-1H-imidazol-1-yl)acétate d'éthyle [French] [ACD/IUPAC Name]
1H-Imidazole-1-acetic acid, 5-iodo-4-nitro-, ethyl ester [ACD/Index Name]
Ethyl (5-iodo-4-nitro-1H-imidazol-1-yl)acetate [ACD/IUPAC Name]
Ethyl-(5-iod-4-nitro-1H-imidazol-1-yl)acetat [German] [ACD/IUPAC Name]
(5-Iodo-4-nitro-imidazol-1-yl)-acetic acid ethyl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL427293/

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

Density: 2.1±0.1 g/cm3
Boiling Point: 454.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.5±3.0 kJ/mol
Flash Point: 228.9±27.3 °C
Index of Refraction: 1.678
Molar Refractivity: 59.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.69
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 3.08
ACD/KOC (pH 5.5): 77.90
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 3.08
ACD/KOC (pH 7.4): 77.90
Polar Surface Area: 90 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 65.0±7.0 dyne/cm
Molar Volume: 158.2±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) =  1.62
    Log Kow (Exper. database match) =  0.57
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.51E-007  (Modified Grain method)
    Subcooled liquid VP: 8.05E-006 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):  1161
       log Kow used: 0.57 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  273.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.293E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (exp database)
  Log Kaw used:  -8.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2967
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4065  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3723  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3753
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6708
 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):  0.00107 Pa (8.05E-006 mm Hg)
  Log Koa (Koawin est  ): 8.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0028 
       Octanol/air (Koa) model:  9.62E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0917 
       Mackay model           :  0.183 
       Octanol/air (Koa) model:  0.00763 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4374 E-12 cm3/molecule-sec
      Half-Life =     3.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.339 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.137 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.55
      Log Koc:  1.471 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.026E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.599  days   
  Kb Half-Life at pH 7:       1.084  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.57 (expkow database)

 Volatilization from Water:
    Henry LC:  2.32E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.55E+006  hours   (1.896E+005 days)
    Half-Life from Model Lake : 4.964E+007  hours   (2.068E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00354         74.7         1000       
   Water     44.1            900          1000       
   Soil      55.9            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 1e+003 hr

Click to predict properties on the Chemicalize site


Advertisement