ChemSpider 2D Image | N-[2-(1-Cyclohexen-1-yl)ethyl]-2-(ethylsulfonyl)-4-[(4-methylphenyl)sulfonyl]-1,3-thiazol-5-amine | C20H26N2O4S3

N-[2-(1-Cyclohexen-1-yl)ethyl]-2-(ethylsulfonyl)-4-[(4-methylphenyl)sulfonyl]-1,3-thiazol-5-amine

  • Molecular FormulaC20H26N2O4S3
  • Average mass454.626 Da
  • Monoisotopic mass454.105469 Da
  • ChemSpider ID20293685

More details:

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

5-Thiazolamine, N-[2-(1-cyclohexen-1-yl)ethyl]-2-(ethylsulfonyl)-4-[(4-methylphenyl)sulfonyl]- [ACD/Index Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-2-(ethylsulfonyl)-4-[(4-methylphenyl)sulfonyl]-1,3-thiazol-5-amin [German] [ACD/IUPAC Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-2-(ethylsulfonyl)-4-[(4-methylphenyl)sulfonyl]-1,3-thiazol-5-amine [ACD/IUPAC Name]
N-[2-(1-Cyclohexén-1-yl)éthyl]-2-(éthylsulfonyl)-4-[(4-méthylphényl)sulfonyl]-1,3-thiazol-5-amine [French] [ACD/IUPAC Name]
N-(2-(cyclohex-1-en-1-yl)ethyl)-2-(ethylsulfonyl)-4-tosylthiazol-5-amine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 671.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.7±3.0 kJ/mol
Flash Point: 360.1±34.3 °C
Index of Refraction: 1.596
Molar Refractivity: 117.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 1019.15
ACD/KOC (pH 5.5): 4953.31
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 1019.15
ACD/KOC (pH 7.4): 4953.31
Polar Surface Area: 138 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 54.1±3.0 dyne/cm
Molar Volume: 344.8±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-013  (Modified Grain method)
    Subcooled liquid VP: 5.6E-011 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):  0.5221
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1852 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.661E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -14.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3520
   Biowin2 (Non-Linear Model)     :   0.0084
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9847  (months      )
   Biowin4 (Primary Survey Model) :   3.0149  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4900
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7504
 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):  7.47E-009 Pa (5.6E-011 mm Hg)
  Log Koa (Koawin est  ): 18.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  402 
       Octanol/air (Koa) model:  3.96E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.9333 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.127 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.089E+005
      Log Koc:  5.037 

 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 = 2.389 (BCF = 245)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.054E+012  hours   (3.356E+011 days)
    Half-Life from Model Lake : 8.786E+013  hours   (3.661E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       2.05e-005       0.498        1000       
   Water     8.48            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.61            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

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