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ChemSpider 2D Image | N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-thiophenecarboxamide | C14H13NO3S

N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-thiophenecarboxamide

  • Molecular FormulaC14H13NO3S
  • Average mass275.323 Da
  • Monoisotopic mass275.061615 Da
  • ChemSpider ID4181927

More details:






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

2-Thiophenecarboxamide, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl- [ACD/Index Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-thiophenecarboxamide [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-méthyl-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
5-Methyl-thiophene-2-carboxylic acid (2,3-dihydro-benzo[1,4]dioxin-6-yl)-amide
MFCD02607632
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylthiophene-2-carboxamide
N-(2H,3H-benzo[3,4-e]1,4-dioxan-6-yl)(5-methyl(2-thienyl))carboxamide

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

ZINC02763588 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 351.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.6±3.0 kJ/mol
Flash Point: 166.5±27.9 °C
Index of Refraction: 1.659
Molar Refractivity: 74.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 76.90
ACD/KOC (pH 5.5): 779.05
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.90
ACD/KOC (pH 7.4): 779.03
Polar Surface Area: 76 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 203.0±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.06E-009  (Modified Grain method)
    Subcooled liquid VP: 4.78E-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):  979.2
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24146 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 :   1.55E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.352E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -9.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.648
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1866
   Biowin2 (Non-Linear Model)     :   0.0111
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4443  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5679  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1385
   Biowin6 (MITI Non-Linear Model):   0.0255
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2695
 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):  6.37E-005 Pa (4.78E-007 mm Hg)
  Log Koa (Koawin est  ): 10.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0471 
       Octanol/air (Koa) model:  0.0109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.63 
       Mackay model           :  0.79 
       Octanol/air (Koa) model:  0.466 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 259.0088 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.733 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   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    :  28.59
      Log Koc:  1.456 

 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 = 0.419 (BCF = 2.622)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.268E+007  hours   (2.611E+006 days)
    Half-Life from Model Lake : 6.837E+008  hours   (2.849E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.000598        0.835        1000       
   Water     33.9            900          1000       
   Soil      66              1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.16e+003 hr




                    

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