ChemSpider 2D Image | N-{4-[(4-Biphenylylcarbonyl)amino]-2-methoxyphenyl}-2-thiophenecarboxamide | C25H20N2O3S

N-{4-[(4-Biphenylylcarbonyl)amino]-2-methoxyphenyl}-2-thiophenecarboxamide

  • Molecular FormulaC25H20N2O3S
  • Average mass428.503 Da
  • Monoisotopic mass428.119476 Da
  • ChemSpider ID1055968

More details:

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

2-Thiophenecarboxamide, N-[4-[([1,1'-biphenyl]-4-ylcarbonyl)amino]-2-methoxyphenyl]- [ACD/Index Name]
N-{4-[(4-Biphenylylcarbonyl)amino]-2-methoxyphenyl}-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-{4-[(4-Biphenylylcarbonyl)amino]-2-methoxyphenyl}-2-thiophenecarboxamide [ACD/IUPAC Name]
N-{4-[(4-Biphénylylcarbonyl)amino]-2-méthoxyphényl}-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
835896-53-2 [RN]
DRMPCKLXPZSLOP-UHFFFAOYSA-N
N-[2-methoxy-4-[(4-phenylbenzoyl)amino]phenyl]thiophene-2-carboxamide
N-{4-[([1,1'-biphenyl]-4-ylcarbonyl)amino]-2-methoxyphenyl}-2-thiophenecarboxamide
N-{4-[(biphenyl-4-ylcarbonyl)amino]-2-methoxyphenyl}thiophene-2-carboxamide
Thiophene-2-carboxylic acid {4-[(biphenyl-4-carbonyl)-amino]-2-methoxy-phenyl}-amide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 501.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.0±3.0 kJ/mol
    Flash Point: 256.9±30.1 °C
    Index of Refraction: 1.693
    Molar Refractivity: 125.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.01
    ACD/LogD (pH 5.5): 4.55
    ACD/BCF (pH 5.5): 1677.10
    ACD/KOC (pH 5.5): 7073.63
    ACD/LogD (pH 7.4): 4.55
    ACD/BCF (pH 7.4): 1678.23
    ACD/KOC (pH 7.4): 7078.41
    Polar Surface Area: 96 Å2
    Polarizability: 49.6±0.5 10-24cm3
    Surface Tension: 58.1±3.0 dyne/cm
    Molar Volume: 325.9±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  698.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-016  (Modified Grain method)
    Subcooled liquid VP: 1.88E-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):  0.2872
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00067702 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.709E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -13.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2238
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1077  (months      )
   Biowin4 (Primary Survey Model) :   3.7224  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0095
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4145
 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):  2.51E-011 Pa (1.88E-013 mm Hg)
  Log Koa (Koawin est  ): 17.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E+005 
       Octanol/air (Koa) model:  1.8E+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 =  87.6264 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.465 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    :  7.095E+004
      Log Koc:  4.851 

 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 = 2.772 (BCF = 590.9)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.122E+012  hours   (4.676E+010 days)
    Half-Life from Model Lake : 1.224E+013  hours   (5.101E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.0284          2.93         1000       
   Water     9.25            1.44e+003    1000       
   Soil      81.4            2.88e+003    1000       
   Sediment  9.35            1.3e+004     0          
     Persistence Time: 2.44e+003 hr

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