ChemSpider 2D Image | 4-(4-Pentylcyclohexyl)-N-(1,3-thiazol-2-yl)benzamide | C21H28N2OS

4-(4-Pentylcyclohexyl)-N-(1,3-thiazol-2-yl)benzamide

  • Molecular FormulaC21H28N2OS
  • Average mass356.525 Da
  • Monoisotopic mass356.192230 Da
  • ChemSpider ID2350619

More details:






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

4-(4-Pentylcyclohexyl)-N-(1,3-thiazol-2-yl)benzamid [German] [ACD/IUPAC Name]
4-(4-Pentylcyclohexyl)-N-(1,3-thiazol-2-yl)benzamide [ACD/IUPAC Name]
4-(4-Pentylcyclohexyl)-N-(1,3-thiazol-2-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-(4-pentylcyclohexyl)-N-2-thiazolyl- [ACD/Index Name]
4-(4-Pentyl-cyclohexyl)-N-thiazol-2-yl-benzamide

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

BAS 00218785 [DBID]
ZINC03066370 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.581
Molar Refractivity: 106.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.70
ACD/LogD (pH 5.5): 6.82
ACD/BCF (pH 5.5): 89673.75
ACD/KOC (pH 5.5): 121613.80
ACD/LogD (pH 7.4): 6.52
ACD/BCF (pH 7.4): 44857.34
ACD/KOC (pH 7.4): 60834.66
Polar Surface Area: 70 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 319.3±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) =  7.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.13E-011  (Modified Grain method)
    Subcooled liquid VP: 9E-009 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):  0.001661
       log Kow used: 7.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011194 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.19E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.014E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.65  (KowWin est)
  Log Kaw used:  -9.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9511
   Biowin2 (Non-Linear Model)     :   0.9551
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5806  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7393  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1071
   Biowin6 (MITI Non-Linear Model):   0.0341
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1197
 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):  1.2E-006 Pa (9E-009 mm Hg)
  Log Koa (Koawin est  ): 17.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.5 
       Octanol/air (Koa) model:  3.73E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.8847 E-12 cm3/molecule-sec
      Half-Life =     0.346 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.156 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.46E+005
      Log Koc:  5.164 

 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 = 3.921 (BCF = 8340)
       log Kow used: 7.65 (estimated)

 Volatilization from Water:
    Henry LC:  7.19E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.538E+008  hours   (6.407E+006 days)
    Half-Life from Model Lake : 1.677E+009  hours   (6.989E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.00334         8.31         1000       
   Water     1.64            900          1000       
   Soil      40              1.8e+003     1000       
   Sediment  58.3            8.1e+003     0          
     Persistence Time: 4.04e+003 hr




                    

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