ChemSpider 2D Image | 2-Amino-N-(2-furylmethyl)-4-phenyl-3-thiophenecarboxamide | C16H14N2O2S

2-Amino-N-(2-furylmethyl)-4-phenyl-3-thiophenecarboxamide

  • Molecular FormulaC16H14N2O2S
  • Average mass298.360 Da
  • Monoisotopic mass298.077606 Da
  • ChemSpider ID3707060

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

2-Amino-N-(2-furylmethyl)-4-phenyl-3-thiophencarboxamid [German] [ACD/IUPAC Name]
2-Amino-N-(2-furylmethyl)-4-phenyl-3-thiophenecarboxamide [ACD/IUPAC Name]
2-Amino-N-(2-furylméthyl)-4-phényl-3-thiophènecarboxamide [French] [ACD/IUPAC Name]
2-amino-N-(furan-2-ylmethyl)-4-phenylthiophene-3-carboxamide
2-AMINO-N-[(FURAN-2-YL)METHYL]-4-PHENYLTHIOPHENE-3-CARBOXAMIDE
3-Thiophenecarboxamide, 2-amino-N-(2-furanylmethyl)-4-phenyl- [ACD/Index Name]
588692-36-8 [RN]
(2-amino-4-phenyl(3-thienyl))-N-(2-furylmethyl)carboxamide
2-Amino-4-phenyl-thiophene-3-carboxylic acid (furan-2-ylmethyl)-amide
2-Amino-N-(2-furylmethyl)-4-phenylthiophene-3-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03422705 [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: 496.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.5±3.0 kJ/mol
    Flash Point: 254.3±28.7 °C
    Index of Refraction: 1.649
    Molar Refractivity: 83.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 3.23
    ACD/BCF (pH 5.5): 169.26
    ACD/KOC (pH 5.5): 1370.28
    ACD/LogD (pH 7.4): 3.23
    ACD/BCF (pH 7.4): 169.26
    ACD/KOC (pH 7.4): 1370.28
    Polar Surface Area: 97 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 230.3±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.59E-011  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  38.06
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  148.88 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 :   5.77E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.860E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -12.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7100
   Biowin2 (Non-Linear Model)     :   0.7950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3727  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5192  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1883
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6576
 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):  1.4E-006 Pa (1.05E-008 mm Hg)
  Log Koa (Koawin est  ): 15.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14 
       Octanol/air (Koa) model:  927 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.0791 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.930 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9429
      Log Koc:  3.974 

 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 = 1.570 (BCF = 37.2)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  5.77E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.753E+011  hours   (7.303E+009 days)
    Half-Life from Model Lake : 1.912E+012  hours   (7.967E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       5.5e-006        1.86         1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.266           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

    Click to predict properties on the Chemicalize site


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