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Search term: MF = 'C_{22}H_{16}N_{2}O_{2}S'
ChemSpider 2D Image | N-[2-(1-Naphthylcarbamoyl)phenyl]-2-thiophenecarboxamide | C22H16N2O2S

N-[2-(1-Naphthylcarbamoyl)phenyl]-2-thiophenecarboxamide

  • Molecular FormulaC22H16N2O2S
  • Average mass372.440 Da
  • Monoisotopic mass372.093262 Da
  • ChemSpider ID951205

More details:

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

2-Thiophenecarboxamide, N-[2-[(1-naphthalenylamino)carbonyl]phenyl]- [ACD/Index Name]
N-[2-(1-Naphthylcarbamoyl)phenyl]-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-[2-(1-Naphthylcarbamoyl)phenyl]-2-thiophenecarboxamide [ACD/IUPAC Name]
N-[2-(1-Naphthylcarbamoyl)phenyl]thiophene-2-carboxamide
N-[2-(1-Naphtylcarbamoyl)phényl]-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
294195-75-8 [RN]
N-[2-(naphthalen-1-ylcarbamoyl)phenyl]thiophene-2-carboxamide
N-{2-[(NAPHTHALEN-1-YL)CARBAMOYL]PHENYL}THIOPHENE-2-CARBOXAMIDE
N-naphthyl[2-(2-thienylcarbonylamino)phenyl]carboxamide
Thiophene-2-carboxylic acid [2-(naphthalen-1-ylcarbamoyl)-phenyl]-amide

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

BAS 00216766 [DBID]
ZINC00852987 [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: 455.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.5±3.0 kJ/mol
    Flash Point: 229.2±23.2 °C
    Index of Refraction: 1.762
    Molar Refractivity: 111.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.97
    ACD/LogD (pH 5.5): 4.44
    ACD/BCF (pH 5.5): 1400.52
    ACD/KOC (pH 5.5): 6218.88
    ACD/LogD (pH 7.4): 4.44
    ACD/BCF (pH 7.4): 1400.49
    ACD/KOC (pH 7.4): 6218.74
    Polar Surface Area: 86 Å2
    Polarizability: 44.3±0.5 10-24cm3
    Surface Tension: 66.6±3.0 dyne/cm
    Molar Volume: 270.8±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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.26E-015  (Modified Grain method)
    Subcooled liquid VP: 4.27E-012 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):  0.1289
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0058725 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.380E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -12.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9905
   Biowin2 (Non-Linear Model)     :   0.9570
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2677  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7213  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0276
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6357
 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):  5.69E-010 Pa (4.27E-012 mm Hg)
  Log Koa (Koawin est  ): 17.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.27E+003 
       Octanol/air (Koa) model:  5.38E+004 
   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 = 157.5541 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.815 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    :  2.991E+004
      Log Koc:  4.476 

 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 = 3.398 (BCF = 2502)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.849E+010  hours   (2.021E+009 days)
    Half-Life from Model Lake :  5.29E+011  hours   (2.204E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              85.54  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.82  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       0.0231          1.63         1000       
   Water     7.66            900          1000       
   Soil      58              1.8e+003     1000       
   Sediment  34.3            8.1e+003     0          
     Persistence Time: 2.02e+003 hr

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