Found 128 results

Search term: MF = 'C_{14}H_{13}N_{5}O_{5}S'
ChemSpider 2D Image | {[1-(4-Methoxy-3-nitrobenzyl)-2-methyl-4-nitro-1H-imidazol-5-yl]sulfanyl}acetonitrile | C14H13N5O5S

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

  • Molecular FormulaC14H13N5O5S
  • Average mass363.349 Da
  • Monoisotopic mass363.063751 Da
  • ChemSpider ID2321254

More details:

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

{[1-(4-Methoxy-3-nitrobenzyl)-2-methyl-4-nitro-1H-imidazol-5-yl]sulfanyl}acetonitril [German] [ACD/IUPAC Name]
{[1-(4-Methoxy-3-nitrobenzyl)-2-methyl-4-nitro-1H-imidazol-5-yl]sulfanyl}acetonitrile [ACD/IUPAC Name]
{[1-(4-Méthoxy-3-nitrobenzyl)-2-méthyl-4-nitro-1H-imidazol-5-yl]sulfanyl}acétonitrile [French] [ACD/IUPAC Name]
Acetonitrile, 2-[[1-[(4-methoxy-3-nitrophenyl)methyl]-2-methyl-4-nitro-1H-imidazol-5-yl]thio]- [ACD/Index Name]
((1-((4-Methoxy-3-nitrophenyl)methyl)-2-methyl-4-nitro-1H-imidazol-5-yl)thio)acetonitrile
[(4-nitro-1-{3-nitro-4-methoxybenzyl}-2-methyl-1H-imidazol-5-yl)sulfanyl]acetonitrile
2-({1-[(4-METHOXY-3-NITROPHENYL)METHYL]-2-METHYL-4-NITRO-1H-IMIDAZOL-5-YL}SULFANYL)ACETONITRILE
2-({3-[(4-METHOXY-3-NITROPHENYL)METHYL]-2-METHYL-5-NITROIMIDAZOL-4-YL}SULFANYL)ACETONITRILE
2-[3-[(4-methoxy-3-nitrophenyl)methyl]-2-methyl-5-nitroimidazol-4-yl]sulfanylacetonitrile
2-{1-[(4-methoxy-3-nitrophenyl)methyl]-2-methyl-4-nitroimidazol-5-ylthio}ethanenitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0340/0015652 [DBID]
AG-205/07945049 [DBID]
BAS 00322769 [DBID]
BRN 5169952 [DBID]
ZINC08402308 [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: 618.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.7±3.0 kJ/mol
    Flash Point: 327.9±31.5 °C
    Index of Refraction: 1.672
    Molar Refractivity: 91.0±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 1.39
    ACD/LogD (pH 5.5): 1.75
    ACD/BCF (pH 5.5): 12.68
    ACD/KOC (pH 5.5): 214.43
    ACD/LogD (pH 7.4): 1.75
    ACD/BCF (pH 7.4): 12.68
    ACD/KOC (pH 7.4): 214.43
    Polar Surface Area: 168 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 65.1±7.0 dyne/cm
    Molar Volume: 243.2±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-012  (Modified Grain method)
    Subcooled liquid VP: 4.78E-010 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):  6.148
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.474 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.95E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.548E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -14.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4581
   Biowin2 (Non-Linear Model)     :   0.5748
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8417  (months      )
   Biowin4 (Primary Survey Model) :   3.0501  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4169
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1330
 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):  6.37E-008 Pa (4.78E-010 mm Hg)
  Log Koa (Koawin est  ): 17.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  47.1 
       Octanol/air (Koa) model:  3.37E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.5581 E-12 cm3/molecule-sec
      Half-Life =     0.251 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.016 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    :  2230
      Log Koc:  3.348 

 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 = 1.344 (BCF = 22.1)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  7.95E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.404E+013  hours   (5.849E+011 days)
    Half-Life from Model Lake : 1.531E+014  hours   (6.381E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       1.33e-006       6.03         1000       
   Water     13.1            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  0.151           1.3e+004     0          
     Persistence Time: 2.48e+003 hr

    Click to predict properties on the Chemicalize site


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