ChemSpider 2D Image | 2-Amino-4-(4-ethylphenyl)-5-methyl-3-thiophenecarboxamide | C14H16N2OS

2-Amino-4-(4-ethylphenyl)-5-methyl-3-thiophenecarboxamide

  • Molecular FormulaC14H16N2OS
  • Average mass260.355 Da
  • Monoisotopic mass260.098328 Da
  • ChemSpider ID2714645

More details:






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

2-Amino-4-(4-ethylphenyl)-5-methyl-3-thiophencarboxamid [German] [ACD/IUPAC Name]
2-Amino-4-(4-ethylphenyl)-5-methyl-3-thiophenecarboxamide [ACD/IUPAC Name]
2-Amino-4-(4-éthylphényl)-5-méthyl-3-thiophènecarboxamide [French] [ACD/IUPAC Name]
3-Thiophenecarboxamide, 2-amino-4-(4-ethylphenyl)-5-methyl- [ACD/Index Name]
2-Amino-4-(4- sec -butyl-phenyl)-thiophene-3-carboxylic acid isopropyl ester
2-Amino-4-(4-ethylphenyl)-5-methylthiophene-3-carboxamide
2-Amino-4-(4-ethyl-phenyl)-5-methyl-thiophene-3-carboxylic acid amide
438197-57-0 [RN]
VS-03965

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

MFCD02854919 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 350.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.5±3.0 kJ/mol
Flash Point: 165.9±27.9 °C
Index of Refraction: 1.636
Molar Refractivity: 76.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 99.97
ACD/KOC (pH 5.5): 939.98
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 99.98
ACD/KOC (pH 7.4): 940.01
Polar Surface Area: 97 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 214.3±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-009  (Modified Grain method)
    Subcooled liquid VP: 9.13E-008 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):  57.79
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  118.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.28E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.114E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -11.666  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7093
   Biowin2 (Non-Linear Model)     :   0.7773
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2850  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4321  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0744
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9645
 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):  1.22E-005 Pa (9.13E-008 mm Hg)
  Log Koa (Koawin est  ): 14.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.246 
       Octanol/air (Koa) model:  111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.899 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.2373 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1541
      Log Koc:  3.188 

 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 = 1.603 (BCF = 40.09)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  5.28E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.789E+010  hours   (7.455E+008 days)
    Half-Life from Model Lake : 1.952E+011  hours   (8.133E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       5.69e-006       1.26         1000       
   Water     12.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.287           8.1e+003     0          
     Persistence Time: 1.78e+003 hr




                    

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