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ChemSpider 2D Image | 5-Phenyl-3-[(2-thienylmethyl)amino]-2-cyclohexen-1-one | C17H17NOS

5-Phenyl-3-[(2-thienylmethyl)amino]-2-cyclohexen-1-one

  • Molecular FormulaC17H17NOS
  • Average mass283.388 Da
  • Monoisotopic mass283.103088 Da
  • ChemSpider ID2141979

More details:

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

2-Cyclohexen-1-one, 5-phenyl-3-[(2-thienylmethyl)amino]- [ACD/Index Name]
5-Phenyl-3-[(2-thienylmethyl)amino]-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
5-Phenyl-3-[(2-thienylmethyl)amino]-2-cyclohexen-1-one [ACD/IUPAC Name]
5-Phényl-3-[(2-thiénylméthyl)amino]-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
5-Phenyl-3-[(2-thienylmethyl)amino]cyclohex-2-en-1-one
313703-01-4 [RN]
5-phenyl-3-(thiophen-2-ylmethylamino)cyclohex-2-en-1-one
5-phenyl-3-[(thiophen-2-ylmethyl)amino]cyclohex-2-en-1-one
5-Phenyl-3-[(thiophen-2-ylmethyl)-amino]-cyclohex-2-enone
5-PHENYL-3-{[(THIOPHEN-2-YL)METHYL]AMINO}CYCLOHEX-2-EN-1-ONE
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 456.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.6±3.0 kJ/mol
    Flash Point: 229.9±28.7 °C
    Index of Refraction: 1.629
    Molar Refractivity: 83.4±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 3.60
    ACD/BCF (pH 5.5): 316.51
    ACD/KOC (pH 5.5): 2134.51
    ACD/LogD (pH 7.4): 3.60
    ACD/BCF (pH 7.4): 321.82
    ACD/KOC (pH 7.4): 2170.32
    Polar Surface Area: 57 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 51.4±5.0 dyne/cm
    Molar Volume: 234.7±5.0 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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-007  (Modified Grain method)
    Subcooled liquid VP: 3.07E-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):  190
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.192 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.434E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -8.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9561
   Biowin2 (Non-Linear Model)     :   0.8826
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5220  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3963  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0660
   Biowin6 (MITI Non-Linear Model):   0.0291
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3260
 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):  0.000409 Pa (3.07E-006 mm Hg)
  Log Koa (Koawin est  ): 12.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00733 
       Octanol/air (Koa) model:  0.385 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.209 
       Mackay model           :  0.37 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.2354 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.811 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.289 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.204E+004
      Log Koc:  4.343 

 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 = 1.928 (BCF = 84.71)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.458E+007  hours   (1.024E+006 days)
    Half-Life from Model Lake : 2.681E+008  hours   (1.117E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       0.000395        1.52         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.691           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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