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Search term: FWORVNCRGJKEGT-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | N-[1-(1,3-Benzodioxol-5-yl)ethyl]-5-methyl-2-thiophenecarboxamide | C15H15NO3S

N-[1-(1,3-Benzodioxol-5-yl)ethyl]-5-methyl-2-thiophenecarboxamide

  • Molecular FormulaC15H15NO3S
  • Average mass289.349 Da
  • Monoisotopic mass289.077271 Da
  • ChemSpider ID3451531

More details:

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

2-Thiophenecarboxamide, N-[1-(1,3-benzodioxol-5-yl)ethyl]-5-methyl- [ACD/Index Name]
N-[1-(1,3-Benzodioxol-5-yl)ethyl]-5-methyl-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-[1-(1,3-Benzodioxol-5-yl)ethyl]-5-methyl-2-thiophenecarboxamide [ACD/IUPAC Name]
N-[1-(1,3-Benzodioxol-5-yl)éthyl]-5-méthyl-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
5-Methyl-thiophene-2-carboxylic acid (1-benzo[1,3]dioxol-5-yl-ethyl)-amide
MFCD03467321
N-(2H-benzo[3,4-d]1,3-dioxolen-5-ylethyl)(5-methyl(2-thienyl))carboxamide
N-[1-(1,3-benzodioxol-5-yl)ethyl]-5-methylthiophene-2-carboxamide

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

AK-968/41924686 [DBID]
MLS000547854 [DBID]
SMR000115050 [DBID]
ZINC00375044 [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: 464.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.6±3.0 kJ/mol
Flash Point: 234.6±28.7 °C
Index of Refraction: 1.615
Molar Refractivity: 78.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 62.40
ACD/KOC (pH 5.5): 670.83
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 62.40
ACD/KOC (pH 7.4): 670.83
Polar Surface Area: 76 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 224.7±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.08E-009  (Modified Grain method)
    Subcooled liquid VP: 3.91E-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):  132.9
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1380.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.82E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.028E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -8.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1799
   Biowin2 (Non-Linear Model)     :   0.0091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4133  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5477  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0268
   Biowin6 (MITI Non-Linear Model):   0.0125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3949
 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):  5.21E-005 Pa (3.91E-007 mm Hg)
  Log Koa (Koawin est  ): 10.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0575 
       Octanol/air (Koa) model:  0.0242 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.675 
       Mackay model           :  0.822 
       Octanol/air (Koa) model:  0.659 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 310.2123 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.825 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Fraction sorbed to airborne particulates (phi): 0.748 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.27
      Log Koc:  1.675 

 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 = 1.128 (BCF = 13.42)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  5.82E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.711E+007  hours   (7.13E+005 days)
    Half-Life from Model Lake : 1.867E+008  hours   (7.778E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       0.00183         0.641        1000       
   Water     17.8            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  0.116           8.1e+003     0          
     Persistence Time: 1.54e+003 hr

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