ChemSpider 2D Image | N-(4-Methylphenyl)-N-(2-thienylmethyl)-2-thiophenecarboxamide | C17H15NOS2

N-(4-Methylphenyl)-N-(2-thienylmethyl)-2-thiophenecarboxamide

  • Molecular FormulaC17H15NOS2
  • Average mass313.437 Da
  • Monoisotopic mass313.059509 Da
  • ChemSpider ID12261645

More details:

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

2-Thiophenecarboxamide, N-(4-methylphenyl)-N-(2-thienylmethyl)- [ACD/Index Name]
N-(4-Methylphenyl)-N-(2-thienylmethyl)-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-(4-Methylphenyl)-N-(2-thienylmethyl)-2-thiophenecarboxamide [ACD/IUPAC Name]
N-(4-Méthylphényl)-N-(2-thiénylméthyl)-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
N-(4-Methylphenyl)-N-(2-thienylmethyl)thiophene-2-carboxamide
898468-78-5 [RN]
N-(4-methylphenyl)-2-thienyl-N-(2-thienylmethyl)carboxamide
N-(4-methylphenyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
N-(4-methylphenyl)-N-[(thiophen-2-yl)methyl]thiophene-2-carboxamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 492.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 251.8±28.7 °C
Index of Refraction: 1.679
Molar Refractivity: 91.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 1083.36
ACD/KOC (pH 5.5): 5174.74
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1083.38
ACD/KOC (pH 7.4): 5174.81
Polar Surface Area: 77 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 56.7±3.0 dyne/cm
Molar Volume: 242.8±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.84E-009  (Modified Grain method)
    Subcooled liquid VP: 3.34E-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):  1.712
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.97217 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.58E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.407E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -7.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.990
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8631
   Biowin2 (Non-Linear Model)     :   0.8613
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3775  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5324  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0258
   Biowin6 (MITI Non-Linear Model):   0.0140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0652
 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):  4.45E-005 Pa (3.34E-007 mm Hg)
  Log Koa (Koawin est  ): 11.990
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0674 
       Octanol/air (Koa) model:  0.24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.709 
       Mackay model           :  0.843 
       Octanol/air (Koa) model:  0.95 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.5544 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.490 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.776 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9237
      Log Koc:  3.966 

 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 = 2.705 (BCF = 507.3)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.575E+006  hours   (6.564E+004 days)
    Half-Life from Model Lake : 1.719E+007  hours   (7.16E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.0177          4.98         1000       
   Water     10.7            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  6.69            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

Click to predict properties on the Chemicalize site


Advertisement