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Search term: MF = 'C_{17}H_{17}NOS'
ChemSpider 2D Image | N-[3-(1-Hexyn-1-yl)phenyl]-2-thiophenecarboxamide | C17H17NOS

N-[3-(1-Hexyn-1-yl)phenyl]-2-thiophenecarboxamide

  • Molecular FormulaC17H17NOS
  • Average mass283.388 Da
  • Monoisotopic mass283.103088 Da
  • ChemSpider ID3024589

More details:

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

2-Thiophenecarboxamide, N-[3-(1-hexyn-1-yl)phenyl]- [ACD/Index Name]
N-[3-(1-Hexin-1-yl)phenyl]-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-[3-(1-Hexyn-1-yl)phenyl]-2-thiophenecarboxamide [ACD/IUPAC Name]
N-[3-(1-Hexyn-1-yl)phényl]-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
861209-77-0 [RN]
MFCD04124943 [MDL number]
N-[3-(1-hexynyl)phenyl]-2-thiophenecarboxamide
N-[3-(hex-1-yn-1-yl)phenyl]thiophene-2-carboxamide

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

ZINC04092921 [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: 366.5±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.3±3.0 kJ/mol
    Flash Point: 175.5±22.3 °C
    Index of Refraction: 1.607
    Molar Refractivity: 83.8±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.72
    ACD/LogD (pH 5.5): 4.22
    ACD/BCF (pH 5.5): 948.57
    ACD/KOC (pH 5.5): 4705.27
    ACD/LogD (pH 7.4): 4.22
    ACD/BCF (pH 7.4): 948.55
    ACD/KOC (pH 7.4): 4705.21
    Polar Surface Area: 57 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 52.1±5.0 dyne/cm
    Molar Volume: 242.6±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-009  (Modified Grain method)
    Subcooled liquid VP: 2.44E-007 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):  1.201
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27446 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.236E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -8.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9312
   Biowin2 (Non-Linear Model)     :   0.9712
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8170  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9134  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2019
   Biowin6 (MITI Non-Linear Model):   0.0678
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7191
 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):  3.25E-005 Pa (2.44E-007 mm Hg)
  Log Koa (Koawin est  ): 12.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0922 
       Octanol/air (Koa) model:  1.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.769 
       Mackay model           :  0.881 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.6720 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.810 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.825 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7129
      Log Koc:  3.853 

 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 = 3.002 (BCF = 1004)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.323E+006  hours   (1.801E+005 days)
    Half-Life from Model Lake : 4.716E+007  hours   (1.965E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              70.78  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.15  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       0.0194          5.58         1000       
   Water     13.9            360          1000       
   Soil      75.5            720          1000       
   Sediment  10.5            3.24e+003    0          
     Persistence Time: 844 hr

    Click to predict properties on the Chemicalize site


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