ChemSpider 2D Image | 1-(3-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylthio)ethanone | C10H8N4O3S

1-(3-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylthio)ethanone

  • Molecular FormulaC10H8N4O3S
  • Average mass264.260 Da
  • Monoisotopic mass264.031708 Da
  • ChemSpider ID2152082

More details:

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

1-(3-Nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanon [German] [ACD/IUPAC Name]
1-(3-Nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone [ACD/IUPAC Name]
1-(3-Nitrophényl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)éthanone [French] [ACD/IUPAC Name]
1-(3-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylthio)ethanone
Ethanone, 1-(3-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylthio)- [ACD/Index Name]
1-(3-Nitro-phenyl)-2-(4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
1-(3-nitrophenyl)-2-(4H-1,2,4-triazol-3-ylthio)ethanone

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

BAS 01247569 [DBID]
BIM-0008687.P001 [DBID]
CBMicro_008723 [DBID]
EU-0041592 [DBID]
MLS000585118 [DBID]
SMR000203881 [DBID]
ZINC04103714 [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: 487.0±51.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 248.3±30.4 °C
Index of Refraction: 1.675
Molar Refractivity: 64.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 6.26
ACD/KOC (pH 5.5): 129.32
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 5.99
ACD/KOC (pH 7.4): 123.85
Polar Surface Area: 130 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 87.7±5.0 dyne/cm
Molar Volume: 171.5±5.0 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) =  1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.6E-009  (Modified Grain method)
    Subcooled liquid VP: 4.58E-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):  1039
       log Kow used: 1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6302 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.878E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (KowWin est)
  Log Kaw used:  -12.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3235
   Biowin2 (Non-Linear Model)     :   0.0240
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4231  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3359  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0534
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2210
 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):  6.11E-005 Pa (4.58E-007 mm Hg)
  Log Koa (Koawin est  ): 13.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0491 
       Octanol/air (Koa) model:  2.81 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.64 
       Mackay model           :  0.797 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.3308 E-12 cm3/molecule-sec
      Half-Life =     1.690 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.274 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.718 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2245
      Log Koc:  3.351 

 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 = -0.740 (BCF = 0.1821)
       log Kow used: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.067E+010  hours   (1.695E+009 days)
    Half-Life from Model Lake : 4.437E+011  hours   (1.849E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.04e-006       40.6         1000       
   Water     40.2            900          1000       
   Soil      59.7            1.8e+003     1000       
   Sediment  0.0856          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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