ChemSpider 2D Image | MFCD01014523 | C20H17N3O4S

MFCD01014523

  • Molecular FormulaC20H17N3O4S
  • Average mass395.432 Da
  • Monoisotopic mass395.093964 Da
  • ChemSpider ID2364063

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

2-Thiophenecarboxamide, N-[1-[(2-methyl-4-nitrophenyl)amino]-2-oxo-2-phenylethyl]- [ACD/Index Name]
MFCD01014523
N-[1-(2-methyl-4-nitroanilino)-2-oxo-2-phenylethyl]-2-thiophenecarboxamide
N-{1-[(2-Methyl-4-nitrophenyl)amino]-2-oxo-2-phenylethyl}-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-{1-[(2-Methyl-4-nitrophenyl)amino]-2-oxo-2-phenylethyl}-2-thiophenecarboxamide [ACD/IUPAC Name]
N-{1-[(2-Méthyl-4-nitrophényl)amino]-2-oxo-2-phényléthyl}-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
324546-16-9 [RN]
AC1MJBT5
AC1Q2G3G
AGN-PC-0KPDDN
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/36956038 [DBID]
BAS 00502335 [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: 707.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 103.5±3.0 kJ/mol
    Flash Point: 381.7±32.9 °C
    Index of Refraction: 1.678
    Molar Refractivity: 108.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.68
    ACD/LogD (pH 5.5): 3.74
    ACD/BCF (pH 5.5): 410.32
    ACD/KOC (pH 5.5): 2582.71
    ACD/LogD (pH 7.4): 3.74
    ACD/BCF (pH 7.4): 410.31
    ACD/KOC (pH 7.4): 2582.65
    Polar Surface Area: 132 Å2
    Polarizability: 43.0±0.5 10-24cm3
    Surface Tension: 62.6±3.0 dyne/cm
    Molar Volume: 287.5±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-013  (Modified Grain method)
    Subcooled liquid VP: 9.26E-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):  0.1372
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.4222 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.49E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.016E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -13.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.779
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4202
   Biowin2 (Non-Linear Model)     :   0.0826
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8912  (months      )
   Biowin4 (Primary Survey Model) :   3.1800  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4840
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9847
 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):  1.23E-008 Pa (9.26E-011 mm Hg)
  Log Koa (Koawin est  ): 18.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  243 
       Octanol/air (Koa) model:  1.48E+006 
   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 =  78.1156 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.643 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    :  4693
      Log Koc:  3.671 

 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 = 2.406 (BCF = 255)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  5.49E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.121E+012  hours   (8.836E+010 days)
    Half-Life from Model Lake : 2.314E+013  hours   (9.64E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       3.43e-005       3.29         1000       
   Water     5.63            1.44e+003    1000       
   Soil      71.6            2.88e+003    1000       
   Sediment  22.8            1.3e+004     0          
     Persistence Time: 3.67e+003 hr

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