ChemSpider 2D Image | N-(1-Cyanocyclohexyl)-N-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide | C12H17N5OS

N-(1-Cyanocyclohexyl)-N-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

  • Molecular FormulaC12H17N5OS
  • Average mass279.361 Da
  • Monoisotopic mass279.115387 Da
  • ChemSpider ID6095024

More details:

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

Acetamide, N-(1-cyanocyclohexyl)-N-methyl-2-(1H-1,2,4-triazol-5-ylthio)- [ACD/Index Name]
N-(1-Cyancyclohexyl)-N-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamid [German] [ACD/IUPAC Name]
N-(1-Cyanocyclohexyl)-N-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide [ACD/IUPAC Name]
N-(1-Cyanocyclohexyl)-N-méthyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acétamide [French] [ACD/IUPAC Name]
878256-49-6 [RN]
N-(1-cyanocyclohexyl)-N-methyl-2-(4H-1,2,4-triazol-3-ylsulfanyl)acetamide

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

ZINC05737446 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 542.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 281.9±32.9 °C
Index of Refraction: 1.598
Molar Refractivity: 72.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.66
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 6.09
ACD/KOC (pH 5.5): 126.77
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.87
ACD/KOC (pH 7.4): 122.18
Polar Surface Area: 111 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 71.0±5.0 dyne/cm
Molar Volume: 212.5±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.33E-010  (Modified Grain method)
    Subcooled liquid VP: 7.42E-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):  1177
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86912 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.914E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -14.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9478
   Biowin2 (Non-Linear Model)     :   0.9906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2331  (months      )
   Biowin4 (Primary Survey Model) :   3.4315  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3036
   Biowin6 (MITI Non-Linear Model):   0.0938
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8151
 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):  9.89E-006 Pa (7.42E-008 mm Hg)
  Log Koa (Koawin est  ): 16.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.303 
       Octanol/air (Koa) model:  2.56E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.916 
       Mackay model           :  0.96 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7314 E-12 cm3/molecule-sec
      Half-Life =     0.779 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.347 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.938 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1056
      Log Koc:  3.024 

 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 = 0.087 (BCF = 1.221)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.978E+013  hours   (1.657E+012 days)
    Half-Life from Model Lake :  4.34E+014  hours   (1.808E+013 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       4.45e-009       18.7         1000       
   Water     43              1.44e+003    1000       
   Soil      56.9            2.88e+003    1000       
   Sediment  0.0924          1.3e+004     0          
     Persistence Time: 1.29e+003 hr

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