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Search term: MF = 'C_{11}H_{9}N_{5}O_{2}S'
ChemSpider 2D Image | {[4-Methyl-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetonitrile | C11H9N5O2S

{[4-Methyl-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetonitrile

  • Molecular FormulaC11H9N5O2S
  • Average mass275.286 Da
  • Monoisotopic mass275.047699 Da
  • ChemSpider ID2418905

More details:

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

[4-Methyl-5-(4-nitro-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetonitrile
{[4-Methyl-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetonitril [German] [ACD/IUPAC Name]
{[4-Methyl-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetonitrile [ACD/IUPAC Name]
{[4-Méthyl-5-(4-nitrophényl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétonitrile [French] [ACD/IUPAC Name]
Acetonitrile, 2-[[4-methyl-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]

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

ASN 02254961 [DBID]
ZINC04130267 [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: 538.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 279.6±32.9 °C
Index of Refraction: 1.706
Molar Refractivity: 73.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.25
ACD/KOC (pH 5.5): 171.09
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.25
ACD/KOC (pH 7.4): 171.09
Polar Surface Area: 126 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 65.9±7.0 dyne/cm
Molar Volume: 188.7±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.9E-009  (Modified Grain method)
    Subcooled liquid VP: 3.37E-007 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):  185.6
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1252.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.151E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -11.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6184
   Biowin2 (Non-Linear Model)     :   0.7747
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3389  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2770  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1401
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1867
 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):  4.49E-005 Pa (3.37E-007 mm Hg)
  Log Koa (Koawin est  ): 12.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0668 
       Octanol/air (Koa) model:  1.71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.707 
       Mackay model           :  0.842 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0435 E-12 cm3/molecule-sec
      Half-Life =     5.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    62.809 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.775 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.331E+004
      Log Koc:  4.124 

 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 = 0.479 (BCF = 3.016)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.163E+009  hours   (3.401E+008 days)
    Half-Life from Model Lake : 8.905E+010  hours   (3.711E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       5.91e-006       126          1000       
   Water     32.3            900          1000       
   Soil      67.6            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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