ChemSpider 2D Image | N-[4-(Benzoylamino)phenyl]-2-thiophenecarboxamide | C18H14N2O2S

N-[4-(Benzoylamino)phenyl]-2-thiophenecarboxamide

  • Molecular FormulaC18H14N2O2S
  • Average mass322.381 Da
  • Monoisotopic mass322.077606 Da
  • ChemSpider ID762038

More details:

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

2-Thiophenecarboxamide, N-[4-(benzoylamino)phenyl]- [ACD/Index Name]
N-[4-(Benzoylamino)phenyl]-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-[4-(Benzoylamino)phenyl]-2-thiophenecarboxamide [ACD/IUPAC Name]
N-[4-(Benzoylamino)phényl]-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
N-[4-(Benzoylamino)phenyl]thiophene-2-carboxamide
355368-48-8 [RN]
AC1LI1AG
AGN-PC-0JXDA1
CHEMBL1364224
MLS001217831
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/11592005 [DBID]
BAS 07212276 [DBID]
BIM-0013593.P001 [DBID]
CBMicro_013608 [DBID]
ZINC00440048 [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: 366.2±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.3±3.0 kJ/mol
    Flash Point: 175.3±22.3 °C
    Index of Refraction: 1.723
    Molar Refractivity: 93.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.22
    ACD/LogD (pH 5.5): 3.09
    ACD/BCF (pH 5.5): 130.15
    ACD/KOC (pH 5.5): 1135.31
    ACD/LogD (pH 7.4): 3.09
    ACD/BCF (pH 7.4): 130.18
    ACD/KOC (pH 7.4): 1135.50
    Polar Surface Area: 86 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 64.1±3.0 dyne/cm
    Molar Volume: 236.7±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-012  (Modified Grain method)
    Subcooled liquid VP: 3.07E-010 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):  15.91
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28693 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.066E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -11.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.240
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1425
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4003  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7984  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1049
   Biowin6 (MITI Non-Linear Model):   0.0274
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2266
 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):  4.09E-008 Pa (3.07E-010 mm Hg)
  Log Koa (Koawin est  ): 14.240
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  73.3 
       Octanol/air (Koa) model:  42.7 
   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 =  16.9602 E-12 cm3/molecule-sec
      Half-Life =     0.631 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.568 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    :  2585
      Log Koc:  3.412 

 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 = 1.785 (BCF = 60.92)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.398E+009  hours   (1.833E+008 days)
    Half-Life from Model Lake : 4.798E+010  hours   (1.999E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       0.00849         15.1         1000       
   Water     12.2            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.47            8.1e+003     0          
     Persistence Time: 1.79e+003 hr

    Click to predict properties on the Chemicalize site


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