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Search term: MF = 'C_{10}H_{9}NOS_{2}'
ChemSpider 2D Image | N-(2-Thienylmethyl)-2-thiophenecarboxamide | C10H9NOS2

N-(2-Thienylmethyl)-2-thiophenecarboxamide

  • Molecular FormulaC10H9NOS2
  • Average mass223.315 Da
  • Monoisotopic mass223.012558 Da
  • ChemSpider ID636384

More details:

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

2-Thiophenecarboxamide, N-(2-thienylmethyl)- [ACD/Index Name]
N-(2-Thienylmethyl)-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-(2-Thienylmethyl)-2-thiophenecarboxamide [ACD/IUPAC Name]
N-(2-Thiénylméthyl)-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
N2-(2-thienylmethyl)thiophene-2-carboxamide
124862-81-3 [RN]
MFCD00120086
N-(2-thienylmethyl)thiophene-2-carboxamide
N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
N-[(THIOPHEN-2-YL)METHYL]THIOPHENE-2-CARBOXAMIDE

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

CDS1_000420 [DBID]
DivK1c_001460 [DBID]
Maybridge1_002708 [DBID]
ZINC00139441 [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: 454.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.4±3.0 kJ/mol
Flash Point: 228.5±24.6 °C
Index of Refraction: 1.641
Molar Refractivity: 61.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 65.17
ACD/KOC (pH 5.5): 691.97
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 65.17
ACD/KOC (pH 7.4): 691.97
Polar Surface Area: 86 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 169.4±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-007  (Modified Grain method)
    Subcooled liquid VP: 7.63E-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):  218.6
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  573.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.562E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -8.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8514
   Biowin2 (Non-Linear Model)     :   0.9262
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6515  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7310  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1680
   Biowin6 (MITI Non-Linear Model):   0.0803
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3117
 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):  0.00102 Pa (7.63E-006 mm Hg)
  Log Koa (Koawin est  ): 10.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00295 
       Octanol/air (Koa) model:  0.0184 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0963 
       Mackay model           :  0.191 
       Octanol/air (Koa) model:  0.595 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.6975 E-12 cm3/molecule-sec
      Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.078 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  885
      Log Koc:  2.947 

 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 = 1.265 (BCF = 18.42)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.542E+006  hours   (3.143E+005 days)
    Half-Life from Model Lake : 8.228E+007  hours   (3.428E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       0.00107         6.16         1000       
   Water     15.6            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  0.14            8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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