ChemSpider 2D Image | 5-(1,3-Benzothiazol-2-yl)-N-(1-naphthyl)-2-thiophenecarboxamide | C22H14N2OS2

5-(1,3-Benzothiazol-2-yl)-N-(1-naphthyl)-2-thiophenecarboxamide

  • Molecular FormulaC22H14N2OS2
  • Average mass386.489 Da
  • Monoisotopic mass386.054749 Da
  • ChemSpider ID3918911

More details:






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

2-Thiophenecarboxamide, 5-(2-benzothiazolyl)-N-1-naphthalenyl- [ACD/Index Name]
5-(1,3-Benzothiazol-2-yl)-N-(1-naphthyl)-2-thiophencarboxamid [German] [ACD/IUPAC Name]
5-(1,3-Benzothiazol-2-yl)-N-(1-naphthyl)-2-thiophenecarboxamide [ACD/IUPAC Name]
5-(1,3-Benzothiazol-2-yl)-N-(1-naphthyl)thiophene-2-carboxamide
5-(1,3-Benzothiazol-2-yl)-N-(1-naphtyl)-2-thiophènecarboxamide [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.789
Molar Refractivity: 116.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.70
ACD/LogD (pH 5.5): 5.08
ACD/BCF (pH 5.5): 4245.40
ACD/KOC (pH 5.5): 13754.85
ACD/LogD (pH 7.4): 5.08
ACD/BCF (pH 7.4): 4245.43
ACD/KOC (pH 7.4): 13754.96
Polar Surface Area: 98 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 68.5±3.0 dyne/cm
Molar Volume: 274.0±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) =  5.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-014  (Modified Grain method)
    Subcooled liquid VP: 8.7E-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):  0.004429
       log Kow used: 5.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0040613 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.711E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.64  (KowWin est)
  Log Kaw used:  -13.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7737
   Biowin2 (Non-Linear Model)     :   0.5528
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2909  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4956  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2042
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9724
 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):  1.16E-009 Pa (8.7E-012 mm Hg)
  Log Koa (Koawin est  ): 19.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.59E+003 
       Octanol/air (Koa) model:  7.6E+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 = 164.8008 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.779 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    :  3.037E+006
      Log Koc:  6.482 

 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 = 3.640 (BCF = 4363)
       log Kow used: 5.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.336E+012  hours   (1.39E+011 days)
    Half-Life from Model Lake :  3.64E+013  hours   (1.516E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              89.81  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.05  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       0.000317        1.56         1000       
   Water     4.75            900          1000       
   Soil      56              1.8e+003     1000       
   Sediment  39.3            8.1e+003     0          
     Persistence Time: 2.92e+003 hr




                    

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