ChemSpider 2D Image | 2-{[1-(4-Methoxy-3-nitrobenzyl)-2-methyl-4-nitro-1H-imidazol-5-yl]sulfanyl}acetamide | C14H15N5O6S

2-{[1-(4-Methoxy-3-nitrobenzyl)-2-methyl-4-nitro-1H-imidazol-5-yl]sulfanyl}acetamide

  • Molecular FormulaC14H15N5O6S
  • Average mass381.364 Da
  • Monoisotopic mass381.074310 Da
  • ChemSpider ID2321253

More details:

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

2-{[1-(4-Methoxy-3-nitrobenzyl)-2-methyl-4-nitro-1H-imidazol-5-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
2-{[1-(4-Methoxy-3-nitrobenzyl)-2-methyl-4-nitro-1H-imidazol-5-yl]sulfanyl}acetamide [ACD/IUPAC Name]
2-{[1-(4-Méthoxy-3-nitrobenzyl)-2-méthyl-4-nitro-1H-imidazol-5-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
77952-77-3 [RN]
Acetamide, 2-[[1-[(4-methoxy-3-nitrophenyl)methyl]-2-methyl-4-nitro-1H-imidazol-5-yl]thio]- [ACD/Index Name]
2-((1-((4-Methoxy-3-nitrophenyl)methyl)-2-methyl-4-nitro-1H-imidazol-5-yl)thio)acetamide
2-[3-[(4-methoxy-3-nitrophenyl)methyl]-2-methyl-5-nitroimidazol-4-yl]sulfanylacetamide
Acetamide, 2-((1-((4-methoxy-3-nitrophenyl)methyl)-2-methyl-4-nitro-1H-imidazol-5-yl)thio)-
ACETAMIDE,2-((1-((4-METHOXY-3-NITROPHENYL)METHYL)-2-METHYL-4-NITRO-1H -IMIDAZOL-5-YL)THIO)-

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

AE-848/31943046 [DBID]
BRN 5171544 [DBID]
ZINC08397765 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 675.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.1±3.0 kJ/mol
Flash Point: 362.0±31.5 °C
Index of Refraction: 1.690
Molar Refractivity: 91.9±0.5 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 0.60
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 3.85
ACD/KOC (pH 5.5): 91.35
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 3.85
ACD/KOC (pH 7.4): 91.35
Polar Surface Area: 187 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 70.4±7.0 dyne/cm
Molar Volume: 240.5±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-014  (Modified Grain method)
    Subcooled liquid VP: 1.95E-011 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):  64.83
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  108.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.096E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -17.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3526
   Biowin2 (Non-Linear Model)     :   0.1293
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8300  (months      )
   Biowin4 (Primary Survey Model) :   3.2948  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4155
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7009
 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):  2.6E-009 Pa (1.95E-011 mm Hg)
  Log Koa (Koawin est  ): 19.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E+003 
       Octanol/air (Koa) model:  9.02E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.6378 E-12 cm3/molecule-sec
      Half-Life =     0.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2809
      Log Koc:  3.449 

 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 = 0.562 (BCF = 3.644)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.929E+016  hours   (1.637E+015 days)
    Half-Life from Model Lake : 4.286E+017  hours   (1.786E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       2.15e-008       5.28         1000       
   Water     31.4            1.44e+003    1000       
   Soil      68.5            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.59e+003 hr

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