ChemSpider 2D Image | N-(5-Cyclohexyl-1,3,4-thiadiazol-2-yl)-2-methylbutanamide | C13H21N3OS

N-(5-Cyclohexyl-1,3,4-thiadiazol-2-yl)-2-methylbutanamide

  • Molecular FormulaC13H21N3OS
  • Average mass267.390 Da
  • Monoisotopic mass267.140533 Da
  • ChemSpider ID2404055

More details:

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

Butanamide, N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-methyl- [ACD/Index Name]
N-(5-Cyclohexyl-1,3,4-thiadiazol-2-yl)-2-methylbutanamid [German] [ACD/IUPAC Name]
N-(5-Cyclohexyl-1,3,4-thiadiazol-2-yl)-2-methylbutanamide [ACD/IUPAC Name]
N-(5-Cyclohexyl-1,3,4-thiadiazol-2-yl)-2-méthylbutanamide [French] [ACD/IUPAC Name]
510763-53-8 [RN]
MFCD03724677
N-(5-cyclohexyl(1,3,4-thiadiazol-2-yl))-2-methylbutanamide
N-(5-Cyclohexyl-[1,3,4]thiadiazol-2-yl)-2-methyl-butyramide

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

BAS 05277543 [DBID]

    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: 1.565
    Molar Refractivity: 74.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.26
    ACD/LogD (pH 5.5): 3.03
    ACD/BCF (pH 5.5): 118.06
    ACD/KOC (pH 5.5): 1058.77
    ACD/LogD (pH 7.4): 3.03
    ACD/BCF (pH 7.4): 118.03
    ACD/KOC (pH 7.4): 1058.44
    Polar Surface Area: 83 Å2
    Polarizability: 29.7±0.5 10-24cm3
    Surface Tension: 48.4±3.0 dyne/cm
    Molar Volume: 229.5±3.0 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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.44E-009  (Modified Grain method)
    Subcooled liquid VP: 4.51E-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):  20.72
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  328.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.38E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.433E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -9.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8851
   Biowin2 (Non-Linear Model)     :   0.9227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4792  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5989  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1317
   Biowin6 (MITI Non-Linear Model):   0.0763
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7122
 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):  6.01E-005 Pa (4.51E-007 mm Hg)
  Log Koa (Koawin est  ): 12.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0499 
       Octanol/air (Koa) model:  2.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.643 
       Mackay model           :  0.8 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.8302 E-12 cm3/molecule-sec
      Half-Life =     0.636 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.721 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  498.5
      Log Koc:  2.698 

 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 = 1.969 (BCF = 93.11)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  8.38E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.142E+008  hours   (4.76E+006 days)
    Half-Life from Model Lake : 1.246E+009  hours   (5.193E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       0.000217        15.3         1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.787           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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