ChemSpider 2D Image | N-{2-Methoxy-4-[(3-methoxy-2-naphthoyl)amino]phenyl}-2-thiophenecarboxamide | C24H20N2O4S

N-{2-Methoxy-4-[(3-methoxy-2-naphthoyl)amino]phenyl}-2-thiophenecarboxamide

  • Molecular FormulaC24H20N2O4S
  • Average mass432.492 Da
  • Monoisotopic mass432.114380 Da
  • ChemSpider ID1678276

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

2-Thiophenecarboxamide, N-[2-methoxy-4-[[(3-methoxy-2-naphthalenyl)carbonyl]amino]phenyl]- [ACD/Index Name]
N-{2-Methoxy-4-[(3-methoxy-2-naphthoyl)amino]phenyl}-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-{2-Methoxy-4-[(3-methoxy-2-naphthoyl)amino]phenyl}-2-thiophenecarboxamide [ACD/IUPAC Name]
N-{2-Methoxy-4-[(3-methoxy-2-naphthoyl)amino]phenyl}thiophene-2-carboxamide
N-{2-Méthoxy-4-[(3-méthoxy-2-naphtoyl)amino]phényl}-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
838817-26-8 [RN]
AC1M3QQ3
AGN-PC-0KDW5F
CHEMBL1486891
HMS2977B14
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02890407 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 515.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.7±3.0 kJ/mol
    Flash Point: 265.6±30.1 °C
    Index of Refraction: 1.713
    Molar Refractivity: 125.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.33
    ACD/LogD (pH 5.5): 4.21
    ACD/BCF (pH 5.5): 925.30
    ACD/KOC (pH 5.5): 4621.90
    ACD/LogD (pH 7.4): 4.21
    ACD/BCF (pH 7.4): 925.59
    ACD/KOC (pH 7.4): 4623.37
    Polar Surface Area: 105 Å2
    Polarizability: 49.5±0.5 10-24cm3
    Surface Tension: 59.9±3.0 dyne/cm
    Molar Volume: 318.8±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  694.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-016  (Modified Grain method)
    Subcooled liquid VP: 2.36E-013 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):  0.7349
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00151 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.15E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.409E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -14.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2258
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0187  (months      )
   Biowin4 (Primary Survey Model) :   3.7888  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1686
   Biowin6 (MITI Non-Linear Model):   0.0169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2479
 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):  3.15E-011 Pa (2.36E-013 mm Hg)
  Log Koa (Koawin est  ): 18.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53E+004 
       Octanol/air (Koa) model:  7.36E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.3354 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.041 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.516E+004
      Log Koc:  4.181 

 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 = 2.381 (BCF = 240.5)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  8.15E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.494E+013  hours   (6.225E+011 days)
    Half-Life from Model Lake :  1.63E+014  hours   (6.791E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.00311         2.08         1000       
   Water     8.76            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  2.63            1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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