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Search term: TXQDHEIXMMNOAS-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | N-(4,5-Dihydro-1,3-thiazol-2-yl)-3-methyl-1-benzofuran-2-carboxamide | C13H12N2O2S

N-(4,5-Dihydro-1,3-thiazol-2-yl)-3-methyl-1-benzofuran-2-carboxamide

  • Molecular FormulaC13H12N2O2S
  • Average mass260.312 Da
  • Monoisotopic mass260.061951 Da
  • ChemSpider ID1047357

More details:






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

2-Benzofurancarboxamide, N-(4,5-dihydro-2-thiazolyl)-3-methyl- [ACD/Index Name]
N-(4,5-Dihydro-1,3-thiazol-2-yl)-3-methyl-1-benzofuran-2-carboxamid [German] [ACD/IUPAC Name]
N-(4,5-Dihydro-1,3-thiazol-2-yl)-3-methyl-1-benzofuran-2-carboxamide [ACD/IUPAC Name]
N-(4,5-Dihydro-1,3-thiazol-2-yl)-3-méthyl-1-benzofurane-2-carboxamide [French] [ACD/IUPAC Name]
(3-methylbenzo[d]furan-2-yl)-N-(1,3-thiazolin-2-yl)carboxamide
2-Benzofurancarboxamide, N-(4,5-dihydro-2-thiazolyl)-3-methyl- (9CI)
3-Methyl-benzofuran-2-carboxylic acid (4,5-dihydro-thiazol-2-yl)-amide
3-methyl-N-(2-thiazolin-2-yl)coumarilamide
717871-04-0 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)
More...

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

MLS000066288 [DBID]
SDCCGMLS-0037629.P002 [DBID]
SMR000080715 [DBID]
ZINC01055911 [DBID]

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: 1.700
Molar Refractivity: 70.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 11.57
ACD/KOC (pH 5.5): 192.76
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.28
ACD/KOC (pH 7.4): 221.28
Polar Surface Area: 80 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 54.7±7.0 dyne/cm
Molar Volume: 183.2±7.0 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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.03E-009  (Modified Grain method)
    Subcooled liquid VP: 4.77E-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):  28.24
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.649 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.095E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -11.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8884
   Biowin2 (Non-Linear Model)     :   0.9296
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4949  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6091  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1781
   Biowin6 (MITI Non-Linear Model):   0.0551
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7253
 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):  6.36E-005 Pa (4.77E-007 mm Hg)
  Log Koa (Koawin est  ): 14.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0472 
       Octanol/air (Koa) model:  84.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.63 
       Mackay model           :  0.791 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.1679 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.327 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.71 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8993
      Log Koc:  3.954 

 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 = 1.884 (BCF = 76.51)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.831E+009  hours   (2.43E+008 days)
    Half-Life from Model Lake : 6.361E+010  hours   (2.65E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       4.06e-006       4.65         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.617           8.1e+003     0          
     Persistence Time: 1.83e+003 hr




                    

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