ChemSpider 2D Image | 2-[(5-Amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-cyano-1-(2-furylmethyl)-4,5-dimethyl-1H-pyrrol-2-yl]acetamide | C16H17N7O2S

2-[(5-Amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-cyano-1-(2-furylmethyl)-4,5-dimethyl-1H-pyrrol-2-yl]acetamide

  • Molecular FormulaC16H17N7O2S
  • Average mass371.417 Da
  • Monoisotopic mass371.116455 Da
  • ChemSpider ID7158881

More details:

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

2-[(5-Amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-cyan-1-(2-furylmethyl)-4,5-dimethyl-1H-pyrrol-2-yl]acetamid [German] [ACD/IUPAC Name]
2-[(5-Amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-cyano-1-(2-furylmethyl)-4,5-dimethyl-1H-pyrrol-2-yl]acetamide [ACD/IUPAC Name]
2-[(5-Amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-cyano-1-(2-furylméthyl)-4,5-diméthyl-1H-pyrrol-2-yl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(5-amino-1H-1,2,4-triazol-3-yl)thio]-N-[3-cyano-1-(2-furanylmethyl)-4,5-dimethyl-1H-pyrrol-2-yl]- [ACD/Index Name]

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

ZINC07751806 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.738
Molar Refractivity: 98.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.07
ACD/KOC (pH 5.5): 194.39
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.09
ACD/KOC (pH 7.4): 194.63
Polar Surface Area: 164 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 65.3±7.0 dyne/cm
Molar Volume: 244.3±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.86E-015  (Modified Grain method)
    Subcooled liquid VP: 4.05E-012 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):  13.8
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  354.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.49E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.075E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -20.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9635
   Biowin2 (Non-Linear Model)     :   0.9868
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9571  (months      )
   Biowin4 (Primary Survey Model) :   3.2067  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2509
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0208
 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):  5.4E-010 Pa (4.05E-012 mm Hg)
  Log Koa (Koawin est  ): 23.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.56E+003 
       Octanol/air (Koa) model:  5.83E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.6699 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  9E+004
      Log Koc:  4.954 

 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 = 1.335 (BCF = 21.64)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.49E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.513E+019  hours   (1.047E+018 days)
    Half-Life from Model Lake : 2.742E+020  hours   (1.142E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       1.1e-010        1.24         1000       
   Water     13.2            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  0.149           1.3e+004     0          
     Persistence Time: 2.48e+003 hr

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