ChemSpider 2D Image | 3-{[(2-Nitro-1H-imidazol-1-yl)acetyl]amino}-1,2-propanediyl diacetate | C12H16N4O7

3-{[(2-Nitro-1H-imidazol-1-yl)acetyl]amino}-1,2-propanediyl diacetate

  • Molecular FormulaC12H16N4O7
  • Average mass328.278 Da
  • Monoisotopic mass328.101898 Da
  • ChemSpider ID292094

More details:

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

1H-Imidazole-1-acetamide, N-[2,3-bis(acetyloxy)propyl]-2-nitro- [ACD/Index Name]
3-{[(2-Nitro-1H-imidazol-1-yl)acetyl]amino}-1,2-propandiyl-diacetat [German] [ACD/IUPAC Name]
3-{[(2-Nitro-1H-imidazol-1-yl)acetyl]amino}-1,2-propanediyl diacetate [ACD/IUPAC Name]
Diacétate de 3-{[2-(2-nitro-1H-imidazol-1-yl)acétyl]amino}-1,2-propanediyle [French] [ACD/IUPAC Name]
[2-acetyloxy-3-[[2-(2-nitroimidazol-1-yl)acetyl]amino]propyl] acetate
1H-IMIDAZOLE-1-ACETAMIDE,N-[2,3-BIS(ACETYLOXY)PROPYL]-2-NITRO-
81892-65-1 [RN]

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

NSC314051 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.587
Molar Refractivity: 76.0±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: -0.70
ACD/LogD (pH 5.5): -0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.82
ACD/LogD (pH 7.4): -0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.82
Polar Surface Area: 145 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 57.5±7.0 dyne/cm
Molar Volume: 226.0±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) =  -0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-010  (Modified Grain method)
    Subcooled liquid VP: 1.69E-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):  441.8
       log Kow used: -0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7614e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.506E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.50  (KowWin est)
  Log Kaw used:  -16.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.867
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8447
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5303  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9291  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4768
   Biowin6 (MITI Non-Linear Model):   0.1082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0400
 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):  2.25E-006 Pa (1.69E-008 mm Hg)
  Log Koa (Koawin est  ): 15.867
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33 
       Octanol/air (Koa) model:  1.81E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.0284 E-12 cm3/molecule-sec
      Half-Life =     0.486 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.827 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.26
      Log Koc:  1.211 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.540E-001  L/mol-sec
  Kb Half-Life at pH 8:      22.659  days   
  Kb Half-Life at pH 7:     226.589  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.01E+015  hours   (4.21E+013 days)
    Half-Life from Model Lake : 1.102E+016  hours   (4.592E+014 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       1.11e-009       11.7         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

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