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Search term: MF = 'C_{20}H_{18}N_{2}O_{2}S'
ChemSpider 2D Image | 2-{[1,1'-biphenyl]-4-amido}-4,5-dimethylthiophene-3-carboxamide | C20H18N2O2S

2-{[1,1'-biphenyl]-4-amido}-4,5-dimethylthiophene-3-carboxamide

  • Molecular FormulaC20H18N2O2S
  • Average mass350.434 Da
  • Monoisotopic mass350.108887 Da
  • ChemSpider ID877110

More details:

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

2-[(4-Biphenylylcarbonyl)amino]-4,5-dimethyl-3-thiophencarboxamid [German] [ACD/IUPAC Name]
2-[(4-Biphenylylcarbonyl)amino]-4,5-dimethyl-3-thiophenecarboxamide [ACD/IUPAC Name]
2-[(4-Biphénylylcarbonyl)amino]-4,5-diméthyl-3-thiophènecarboxamide [French] [ACD/IUPAC Name]
2-{[1,1'-biphenyl]-4-amido}-4,5-dimethylthiophene-3-carboxamide
3-Thiophenecarboxamide, 2-[([1,1'-biphenyl]-4-ylcarbonyl)amino]-4,5-dimethyl- [ACD/Index Name]
2-([1,1'-biphenyl]-4-ylcarboxamido)-4,5-dimethylthiophene-3-carboxamide
2-[([1,1'-biphenyl]-4-ylcarbonyl)amino]-4,5-dimethyl-3-thiophenecarboxamide
2-[(Biphenyl-4-carbonyl)-amino]-4,5-dimethyl-thiophene-3-carboxylic acid amide
2-[(biphenyl-4-ylcarbonyl)amino]-4,5-dimethylthiophene-3-carboxamide
314284-11-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12136148 [DBID]
BAS 00803326 [DBID]
BIM-0042466.P001 [DBID]
CBMicro_042357 [DBID]
ZINC00677969 [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: 441.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.9±3.0 kJ/mol
    Flash Point: 221.1±28.7 °C
    Index of Refraction: 1.669
    Molar Refractivity: 102.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.26
    ACD/LogD (pH 5.5): 4.28
    ACD/BCF (pH 5.5): 1063.66
    ACD/KOC (pH 5.5): 5107.22
    ACD/LogD (pH 7.4): 4.28
    ACD/BCF (pH 7.4): 1063.65
    ACD/KOC (pH 7.4): 5107.19
    Polar Surface Area: 100 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 56.8±3.0 dyne/cm
    Molar Volume: 274.3±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.77E-014  (Modified Grain method)
    Subcooled liquid VP: 2.63E-011 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):  1.852
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.53184 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.437E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -11.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2384
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1886  (months      )
   Biowin4 (Primary Survey Model) :   3.6208  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0797
   Biowin6 (MITI Non-Linear Model):   0.0159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6839
 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):  3.51E-009 Pa (2.63E-011 mm Hg)
  Log Koa (Koawin est  ): 15.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  856 
       Octanol/air (Koa) model:  1.96E+003 
   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 = 185.7878 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.691 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    :  6466
      Log Koc:  3.811 

 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 = 2.475 (BCF = 298.8)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.713E+010  hours   (1.13E+009 days)
    Half-Life from Model Lake :  2.96E+011  hours   (1.233E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       0.00876         1.38         1000       
   Water     9.43            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  3.79            1.3e+004     0          
     Persistence Time: 2.52e+003 hr

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