ChemSpider 2D Image | N-{2-Chloro-4-[(3-phenylpropanoyl)amino]phenyl}-2-thiophenecarboxamide | C20H17ClN2O2S

N-{2-Chloro-4-[(3-phenylpropanoyl)amino]phenyl}-2-thiophenecarboxamide

  • Molecular FormulaC20H17ClN2O2S
  • Average mass384.879 Da
  • Monoisotopic mass384.069916 Da
  • ChemSpider ID2244318

More details:

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

2-Thiophenecarboxamide, N-[2-chloro-4-[(1-oxo-3-phenylpropyl)amino]phenyl]- [ACD/Index Name]
N-{2-Chlor-4-[(3-phenylpropanoyl)amino]phenyl}-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-{2-Chloro-4-[(3-phenylpropanoyl)amino]phenyl}-2-thiophenecarboxamide [ACD/IUPAC Name]
N-{2-Chloro-4-[(3-phénylpropanoyl)amino]phényl}-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
830350-60-2 [RN]
N-[2-CHLORO-4-(3-PHENYLPROPANAMIDO)PHENYL]THIOPHENE-2-CARBOXAMIDE
N-[2-chloro-4-(3-phenylpropanoylamino)phenyl]thiophene-2-carboxamide
N-{2-chloro-4-[(3-phenylpropanoyl)amino]phenyl}thiophene-2-carboxamide
Thiophene-2-carboxylic acid [2-chloro-4-(3-phenyl-propionylamino)-phenyl]-amide

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

ZINC04806911 [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: 528.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.4±3.0 kJ/mol
    Flash Point: 273.5±30.1 °C
    Index of Refraction: 1.694
    Molar Refractivity: 107.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.52
    ACD/LogD (pH 5.5): 4.43
    ACD/BCF (pH 5.5): 1363.92
    ACD/KOC (pH 5.5): 6102.10
    ACD/LogD (pH 7.4): 4.43
    ACD/BCF (pH 7.4): 1363.88
    ACD/KOC (pH 7.4): 6101.88
    Polar Surface Area: 86 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 60.7±3.0 dyne/cm
    Molar Volume: 280.0±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.35E-014  (Modified Grain method)
    Subcooled liquid VP: 2.48E-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):  1.75
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020931 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.57E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.548E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -11.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.318
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9850
   Biowin2 (Non-Linear Model)     :   0.9640
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9808  (months      )
   Biowin4 (Primary Survey Model) :   3.4743  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0893
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6293
 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):  3.31E-009 Pa (2.48E-011 mm Hg)
  Log Koa (Koawin est  ): 15.318
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  907 
       Octanol/air (Koa) model:  511 
   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 =  22.6059 E-12 cm3/molecule-sec
      Half-Life =     0.473 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.678 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    :  3.486E+004
      Log Koc:  4.542 

 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 = 2.308 (BCF = 203.3)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  9.57E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.2E+010  hours   (5.001E+008 days)
    Half-Life from Model Lake : 1.309E+011  hours   (5.456E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       0.0253          11.4         1000       
   Water     9.05            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.18            1.3e+004     0          
     Persistence Time: 2.72e+003 hr

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