ChemSpider 2D Image | 2-{[5-Cyclopropyl-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide | C12H18N4O2S

2-{[5-Cyclopropyl-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

  • Molecular FormulaC12H18N4O2S
  • Average mass282.362 Da
  • Monoisotopic mass282.115051 Da
  • ChemSpider ID4967218

More details:

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

2-{[5-Cyclopropyl-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
2-{[5-Cyclopropyl-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide [ACD/IUPAC Name]
2-{[5-Cyclopropyl-4-(tétrahydro-2-furanylméthyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[5-cyclopropyl-4-[(tetrahydro-2-furanyl)methyl]-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
2-[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-ylthio]acetamide
2-[5-Cyclopropyl-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
2-{[5-cyclopropyl-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
2-{[5-cyclopropyl-4-(tetrahydrofuran-2-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
MFCD06036406

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 563.7±56.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 294.7±31.8 °C
    Index of Refraction: 1.760
    Molar Refractivity: 72.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: -0.65
    ACD/LogD (pH 5.5): 0.26
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 32.89
    ACD/LogD (pH 7.4): 0.26
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 32.90
    Polar Surface Area: 108 Å2
    Polarizability: 28.6±0.5 10-24cm3
    Surface Tension: 70.3±7.0 dyne/cm
    Molar Volume: 175.6±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) =  0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.35E-009  (Modified Grain method)
    Subcooled liquid VP: 3.11E-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):  3228
       log Kow used: 0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97276 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.158E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (KowWin est)
  Log Kaw used:  -14.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.914
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5306
   Biowin2 (Non-Linear Model)     :   0.2383
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4375  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5675  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2004
   Biowin6 (MITI Non-Linear Model):   0.0646
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5790
 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):  4.15E-005 Pa (3.11E-007 mm Hg)
  Log Koa (Koawin est  ): 14.914
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0723 
       Octanol/air (Koa) model:  201 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.723 
       Mackay model           :  0.853 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.2490 E-12 cm3/molecule-sec
      Half-Life =     0.379 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.544 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.788 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2881
      Log Koc:  3.460 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.233E+012  hours   (2.18E+011 days)
    Half-Life from Model Lake : 5.709E+013  hours   (2.379E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.17e-008       9.09         1000       
   Water     42.6            900          1000       
   Soil      57.4            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

    Click to predict properties on the Chemicalize site


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