Found 1699 results

Search term: MF = 'C_{10}H_{10}N_{4}O_{2}S'

ChemSpider 2D Image | 4-Ethyl-5-(3-nitrophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione | C10H10N4O2S

4-Ethyl-5-(3-nitrophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

  • Molecular FormulaC10H10N4O2S
  • Average mass250.277 Da
  • Monoisotopic mass250.052444 Da
  • ChemSpider ID643745

More details:






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

3H-1,2,4-Triazole-3-thione, 4-ethyl-2,4-dihydro-5-(3-nitrophenyl)- [ACD/Index Name]
4-Ethyl-5-(3-nitrophenyl)-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-Ethyl-5-(3-nitrophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-Éthyl-5-(3-nitrophényl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
MFCD02934095 [MDL number]
400064-09-7 [RN]
4-ethyl-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione
4-ethyl-5-(3-nitrophenyl)-1,2,4-triazole-3-thiol
4-Ethyl-5-(3-nitro-phenyl)-4H-[1,2,4]triazole-3-thiol
4H-1,2,4-triazole-3-thiol, 4-ethyl-5-(3-nitrophenyl)
More...

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

ZINC00160242 [DBID]
ZINC04865620 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 361.1±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.7±3.0 kJ/mol
Flash Point: 172.2±28.4 °C
Index of Refraction: 1.710
Molar Refractivity: 66.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.84
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.46
ACD/KOC (pH 5.5): 146.55
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 5.62
ACD/KOC (pH 7.4): 110.37
Polar Surface Area: 106 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 59.0±7.0 dyne/cm
Molar Volume: 170.0±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-009  (Modified Grain method)
    Subcooled liquid VP: 1.99E-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):  24.7
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.6481 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.146E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -7.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5335
   Biowin2 (Non-Linear Model)     :   0.4103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4223  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5837  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0107
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3812
 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):  2.65E-005 Pa (1.99E-007 mm Hg)
  Log Koa (Koawin est  ): 10.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.113 
       Octanol/air (Koa) model:  0.0225 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.803 
       Mackay model           :  0.9 
       Octanol/air (Koa) model:  0.643 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.2288 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.929 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.852 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  925
      Log Koc:  2.966 

 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 = 1.635 (BCF = 43.15)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.239E+006  hours   (1.349E+005 days)
    Half-Life from Model Lake : 3.533E+007  hours   (1.472E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       0.0125          1.86         1000       
   Water     13.7            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.334           8.1e+003     0          
     Persistence Time: 1.61e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement