Found 364 results

Search term: MF = 'C_{14}H_{18}N_{2}O_{2}S_{3}'
ChemSpider 2D Image | 4-[5-(azepan-1-ylsulfonyl)-2-thienyl]-2-methyl-1,3-thiazole | C14H18N2O2S3

4-[5-(azepan-1-ylsulfonyl)-2-thienyl]-2-methyl-1,3-thiazole

  • Molecular FormulaC14H18N2O2S3
  • Average mass342.500 Da
  • Monoisotopic mass342.053040 Da
  • ChemSpider ID2074610

More details:

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

1-{[5-(2-Methyl-1,3-thiazol-4-yl)-2-thienyl]sulfonyl}azepan [German] [ACD/IUPAC Name]
1-{[5-(2-Methyl-1,3-thiazol-4-yl)-2-thienyl]sulfonyl}azepane [ACD/IUPAC Name]
1-{[5-(2-Méthyl-1,3-thiazol-4-yl)-2-thiényl]sulfonyl}azépane [French] [ACD/IUPAC Name]
1H-Azepine, hexahydro-1-[[5-(2-methyl-4-thiazolyl)-2-thienyl]sulfonyl]- [ACD/Index Name]
4-[5-(azepan-1-ylsulfonyl)-2-thienyl]-2-methyl-1,3-thiazole

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

Maybridge3_000097 [DBID]
ZINC00066259 [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: 519.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 268.2±32.9 °C
Index of Refraction: 1.608
Molar Refractivity: 88.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 175.63
ACD/KOC (pH 5.5): 1406.79
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 175.71
ACD/KOC (pH 7.4): 1407.42
Polar Surface Area: 115 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 256.3±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.41E-010  (Modified Grain method)
    Subcooled liquid VP: 5.45E-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):  2.483
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.274 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.13E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.163E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -8.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6392
   Biowin2 (Non-Linear Model)     :   0.2180
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3675  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2851  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1223
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5421
 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):  7.27E-006 Pa (5.45E-008 mm Hg)
  Log Koa (Koawin est  ): 12.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.413 
       Octanol/air (Koa) model:  0.705 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.937 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.6773 E-12 cm3/molecule-sec
      Half-Life =     0.318 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.811 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.756E+004
      Log Koc:  4.830 

 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 = 2.404 (BCF = 253.4)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  9.13E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.187E+007  hours   (4.945E+005 days)
    Half-Life from Model Lake : 1.295E+008  hours   (5.394E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       0.0142          7.62         1000       
   Water     11.2            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  2.83            8.1e+003     0          
     Persistence Time: 1.83e+003 hr

Click to predict properties on the Chemicalize site


Advertisement