ChemSpider 2D Image | N-[(6R)-6-Methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-(2-thienyl)acetamide | C14H16N2OS2

N-[(6R)-6-Methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-(2-thienyl)acetamide

  • Molecular FormulaC14H16N2OS2
  • Average mass292.420 Da
  • Monoisotopic mass292.070404 Da
  • ChemSpider ID1165433

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-Thiopheneacetamide, N-[(6R)-4,5,6,7-tetrahydro-6-methyl-2-benzothiazolyl]- [ACD/Index Name]
N-[(6R)-6-Methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-(2-thienyl)acetamid [German] [ACD/IUPAC Name]
N-[(6R)-6-Methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-(2-thienyl)acetamide [ACD/IUPAC Name]
N-[(6R)-6-Méthyl-4,5,6,7-tétrahydro-1,3-benzothiazol-2-yl]-2-(2-thiényl)acétamide [French] [ACD/IUPAC Name]

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

ZINC01267351 [DBID]
ZINC02841221 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.653
Molar Refractivity: 81.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 564.94
ACD/KOC (pH 5.5): 3234.74
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 547.43
ACD/KOC (pH 7.4): 3134.46
Polar Surface Area: 98 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 222.2±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-009  (Modified Grain method)
    Subcooled liquid VP: 1.96E-007 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):  5.609
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.341 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.73E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.085E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -9.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.777
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8732
   Biowin2 (Non-Linear Model)     :   0.8933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4239  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5628  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0098
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5400
 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):  2.61E-005 Pa (1.96E-007 mm Hg)
  Log Koa (Koawin est  ): 13.777
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  14.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.806 
       Mackay model           :  0.902 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.3941 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.229 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.854 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.315E+004
      Log Koc:  4.365 

 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 = 2.351 (BCF = 224.6)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.73E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.684E+008  hours   (1.118E+007 days)
    Half-Life from Model Lake : 2.928E+009  hours   (1.22E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       0.000186        1.48         1000       
   Water     11              900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  2.37            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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