ChemSpider 2D Image | N-(Acenaphtho[1,2-d][1,3]thiazol-8-yl)-2-thiophenecarboxamide | C18H10N2OS2

N-(Acenaphtho[1,2-d][1,3]thiazol-8-yl)-2-thiophenecarboxamide

  • Molecular FormulaC18H10N2OS2
  • Average mass334.415 Da
  • Monoisotopic mass334.023468 Da
  • ChemSpider ID2909890

More details:

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

2-Thiophenecarboxamide, N-(acenaphtho[1,2-d]thiazol-8-yl)- [ACD/Index Name]
N-(Acenaphtho[1,2-d][1,3]thiazol-8-yl)-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-(Acenaphtho[1,2-d][1,3]thiazol-8-yl)-2-thiophenecarboxamide [ACD/IUPAC Name]
N-(Acénaphto[1,2-d][1,3]thiazol-8-yl)-2-thiophènecarboxamide [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.937
Molar Refractivity: 101.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.92
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 98 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 86.6±3.0 dyne/cm
Molar Volume: 213.0±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.39E-012  (Modified Grain method)
    Subcooled liquid VP: 1.4E-009 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):  0.05631
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22772 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.775E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -12.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7985
   Biowin2 (Non-Linear Model)     :   0.7214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4060  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5707  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0821
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5907
 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):  1.87E-007 Pa (1.4E-009 mm Hg)
  Log Koa (Koawin est  ): 17.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.1 
       Octanol/air (Koa) model:  9.59E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.9796 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.271 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.246E+005
      Log Koc:  5.096 

 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 = 2.929 (BCF = 849.7)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.335E+011  hours   (1.39E+010 days)
    Half-Life from Model Lake : 3.639E+012  hours   (1.516E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       2.1e-005        0.764        1000       
   Water     9.36            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  11.3            8.1e+003     0          
     Persistence Time: 2.07e+003 hr

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