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ChemSpider 2D Image | N-(3-Ethoxyphenyl)-2-thiophenecarboxamide | C13H13NO2S

N-(3-Ethoxyphenyl)-2-thiophenecarboxamide

  • Molecular FormulaC13H13NO2S
  • Average mass247.313 Da
  • Monoisotopic mass247.066696 Da
  • ChemSpider ID12576295

More details:






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

2-Thiophenecarboxamide, N-(3-ethoxyphenyl)- [ACD/Index Name]
N-(3-Ethoxyphenyl)-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-(3-Ethoxyphenyl)-2-thiophenecarboxamide [ACD/IUPAC Name]
N-(3-Éthoxyphényl)-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
899531-77-2 [RN]
AGN-PC-01BBTQ
AKOS000503881
ARONIS013379
MCULE-3633261165
MFCD08108917
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 307.0±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 139.5±22.3 °C
Index of Refraction: 1.630
Molar Refractivity: 70.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 103.79
ACD/KOC (pH 5.5): 965.58
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 103.79
ACD/KOC (pH 7.4): 965.57
Polar Surface Area: 67 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 198.3±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.97E-008  (Modified Grain method)
    Subcooled liquid VP: 2.78E-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):  56
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.489 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.21E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.631E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -8.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9719
   Biowin2 (Non-Linear Model)     :   0.9883
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5403  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7735  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4056
   Biowin6 (MITI Non-Linear Model):   0.2468
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2754
 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):  0.000371 Pa (2.78E-006 mm Hg)
  Log Koa (Koawin est  ): 11.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00809 
       Octanol/air (Koa) model:  0.142 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.226 
       Mackay model           :  0.393 
       Octanol/air (Koa) model:  0.919 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.7976 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.846 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.31 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  258.4
      Log Koc:  2.412 

 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 = 1.681 (BCF = 47.96)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  5.21E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.767E+007  hours   (7.364E+005 days)
    Half-Life from Model Lake : 1.928E+008  hours   (8.033E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.000543        1.69         1000       
   Water     12.6            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.35            8.1e+003     0          
     Persistence Time: 1.78e+003 hr




                    

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