ChemSpider 2D Image | 2-[(3-Amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-(2-heptanyl)acetamide | C11H21N5OS

2-[(3-Amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-(2-heptanyl)acetamide

  • Molecular FormulaC11H21N5OS
  • Average mass271.382 Da
  • Monoisotopic mass271.146667 Da
  • ChemSpider ID11162458

More details:

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

2-[(3-Amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-(2-heptanyl)acetamid [German] [ACD/IUPAC Name]
2-[(3-Amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-(2-heptanyl)acetamide [ACD/IUPAC Name]
2-[(3-Amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-(2-heptanyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(3-amino-1H-1,2,4-triazol-5-yl)thio]-N-(1-methylhexyl)- [ACD/Index Name]
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(heptan-2-yl)acetamide

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.563
Molar Refractivity: 73.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.19
ACD/KOC (pH 5.5): 426.48
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 33.15
ACD/KOC (pH 7.4): 425.96
Polar Surface Area: 122 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 59.9±5.0 dyne/cm
Molar Volume: 225.9±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-010  (Modified Grain method)
    Subcooled liquid VP: 2.48E-008 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):  339.5
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1756e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.577E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -14.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7032
   Biowin2 (Non-Linear Model)     :   0.8561
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7086  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8223  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0709
   Biowin6 (MITI Non-Linear Model):   0.0276
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5224
 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):  3.31E-006 Pa (2.48E-008 mm Hg)
  Log Koa (Koawin est  ): 16.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.907 
       Octanol/air (Koa) model:  2.19E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.5698 E-12 cm3/molecule-sec
      Half-Life =     0.403 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.831 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3097
      Log Koc:  3.491 

 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 = 0.854 (BCF = 7.139)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.361E+013  hours   (1.4E+012 days)
    Half-Life from Model Lake : 3.666E+014  hours   (1.528E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       1.4e-008        9.66         1000       
   Water     22.7            900          1000       
   Soil      77.2            1.8e+003     1000       
   Sediment  0.0896          8.1e+003     0          
     Persistence Time: 1.43e+003 hr

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