ChemSpider 2D Image | N-(4,5-dimethyl-2-thiazolyl)cyclohexanecarboxamide | C12H18N2OS

N-(4,5-dimethyl-2-thiazolyl)cyclohexanecarboxamide

  • Molecular FormulaC12H18N2OS
  • Average mass238.349 Da
  • Monoisotopic mass238.113983 Da
  • ChemSpider ID790400

More details:

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

Cyclohexanecarboxamide, N-(4,5-dimethyl-2-thiazolyl)- [ACD/Index Name]
N-(4,5-Dimethyl-1,3-thiazol-2-yl)cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-(4,5-Dimethyl-1,3-thiazol-2-yl)cyclohexanecarboxamide [ACD/IUPAC Name]
N-(4,5-Diméthyl-1,3-thiazol-2-yl)cyclohexanecarboxamide [French] [ACD/IUPAC Name]
N-(4,5-dimethyl-2-thiazolyl)cyclohexanecarboxamide
352684-72-1 [RN]
AC1LIFS1
AGN-PC-0JXV0H
CHEMBL1587581
Cyclohexanecarboxylic acid (4,5-dimethyl-thiazol-2-yl)-amide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12117058 [DBID]
MLS000550229 [DBID]
SMR000114756 [DBID]
ZINC00320650 [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: 1.590
    Molar Refractivity: 67.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.74
    ACD/LogD (pH 5.5): 3.48
    ACD/BCF (pH 5.5): 258.63
    ACD/KOC (pH 5.5): 1846.14
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 251.15
    ACD/KOC (pH 7.4): 1792.69
    Polar Surface Area: 70 Å2
    Polarizability: 26.8±0.5 10-24cm3
    Surface Tension: 54.0±3.0 dyne/cm
    Molar Volume: 200.3±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-007  (Modified Grain method)
    Subcooled liquid VP: 6.84E-006 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):  6.908
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  292.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.72E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.053E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -9.401  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9536
   Biowin2 (Non-Linear Model)     :   0.9698
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4685  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5722  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3237
   Biowin6 (MITI Non-Linear Model):   0.1416
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0360
 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):  0.000912 Pa (6.84E-006 mm Hg)
  Log Koa (Koawin est  ): 13.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00329 
       Octanol/air (Koa) model:  10 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.106 
       Mackay model           :  0.208 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0732 E-12 cm3/molecule-sec
      Half-Life =     0.626 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.518 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.157 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1290
      Log Koc:  3.111 

 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 = 2.545 (BCF = 350.5)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  9.72E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.299E+007  hours   (3.875E+006 days)
    Half-Life from Model Lake : 1.014E+009  hours   (4.227E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       7.95e-005       15           1000       
   Water     10.6            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  4.09            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

    Click to predict properties on the Chemicalize site


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