ChemSpider 2D Image | Ethyl 4-cyano-5-[(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)amino]-3-methyl-2-thiophenecarboxylate | C18H16N2O5S

Ethyl 4-cyano-5-[(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)amino]-3-methyl-2-thiophenecarboxylate

  • Molecular FormulaC18H16N2O5S
  • Average mass372.395 Da
  • Monoisotopic mass372.078003 Da
  • ChemSpider ID1714920

More details:

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

2-Thiophenecarboxylic acid, 4-cyano-5-[[(2,3-dihydro-1,4-benzodioxin-6-yl)carbonyl]amino]-3-methyl-, ethyl ester [ACD/Index Name]
4-Cyano-5-[(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)amino]-3-méthyl-2-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-cyano-5-[(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)amino]-3-methyl-2-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl-4-cyan-5-[(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)amino]-3-methyl-2-thiophencarboxylat [German] [ACD/IUPAC Name]
461422-41-3 [RN]
4-Cyano-5-[(2,3-dihydro-benzo[1,4]dioxine-6-carbonyl)-amino]-3-methyl-thiophene-2-carboxylic acid ethyl ester
ethyl 4-cyano-5-(2,3-dihydro-1,4-benzodioxine-6-amido)-3-methylthiophene-2-carboxylate
ethyl 4-cyano-5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamido)-3-methylthiophene-2-carboxylate
ethyl 4-cyano-5-[(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)amino]-3-methylthiophene-2-carboxylate
ethyl 5-(2H,3H-benzo[3,4-e]1,4-dioxan-6-ylcarbonylamino)-4-cyano-3-methylthiophene-2-carboxylate

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

BAS 04435302 [DBID]
ZINC02997464 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 495.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 253.7±28.7 °C
Index of Refraction: 1.628
Molar Refractivity: 93.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 167.76
ACD/KOC (pH 5.5): 1361.55
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 167.74
ACD/KOC (pH 7.4): 1361.39
Polar Surface Area: 126 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 66.7±5.0 dyne/cm
Molar Volume: 263.6±5.0 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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.26E-012  (Modified Grain method)
    Subcooled liquid VP: 8.94E-010 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):  75.44
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2059.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.90E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.767E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -13.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6215
   Biowin2 (Non-Linear Model)     :   0.9455
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2876  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5916  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2985
   Biowin6 (MITI Non-Linear Model):   0.0277
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9604
 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):  1.19E-007 Pa (8.94E-010 mm Hg)
  Log Koa (Koawin est  ): 15.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.2 
       Octanol/air (Koa) model:  721 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.3716 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.616 Hrs
   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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.665 (BCF = 4.619)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.9E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.306E+012  hours   (9.608E+010 days)
    Half-Life from Model Lake : 2.515E+013  hours   (1.048E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       8.12e-006       1            1000       
   Water     27.5            900          1000       
   Soil      72.4            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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