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Search term: MF = 'C_{18}H_{14}N_{2}O_{6}S'

ChemSpider 2D Image | Ethyl 2-(2-furoylamino)-4-(3-nitrophenyl)-3-thiophenecarboxylate | C18H14N2O6S

Ethyl 2-(2-furoylamino)-4-(3-nitrophenyl)-3-thiophenecarboxylate

  • Molecular FormulaC18H14N2O6S
  • Average mass386.379 Da
  • Monoisotopic mass386.057251 Da
  • ChemSpider ID1009206

More details:






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

2-(2-Furoylamino)-4-(3-nitrophényl)-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-[(2-furanylcarbonyl)amino]-4-(3-nitrophenyl)-, ethyl ester [ACD/Index Name]
Ethyl 2-(2-furoylamino)-4-(3-nitrophenyl)-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl 2-(2-furoylamino)-4-(3-nitrophenyl)thiophene-3-carboxylate
Ethyl-2-(2-furoylamino)-4-(3-nitrophenyl)-3-thiophencarboxylat [German] [ACD/IUPAC Name]
2-[(Furan-2-carbonyl)-amino]-4-(3-nitro-phenyl)-thiophene-3-carboxylic acid ethyl ester
ethyl 2-(2-furylcarbonylamino)-4-(3-nitrophenyl)thiophene-3-carboxylate
ethyl 2-[(furan-2-ylcarbonyl)amino]-4-(3-nitrophenyl)thiophene-3-carboxylate

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

ZINC00959468 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 478.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 243.1±28.7 °C
Index of Refraction: 1.648
Molar Refractivity: 99.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1064.74
ACD/KOC (pH 5.5): 5110.94
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1064.72
ACD/KOC (pH 7.4): 5110.82
Polar Surface Area: 143 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 60.1±3.0 dyne/cm
Molar Volume: 272.1±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.45E-013  (Modified Grain method)
    Subcooled liquid VP: 2.6E-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):  1.407
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3587 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.415E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -13.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6429
   Biowin2 (Non-Linear Model)     :   0.8562
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2617  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6163  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0390
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5910
 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):  3.47E-008 Pa (2.6E-010 mm Hg)
  Log Koa (Koawin est  ): 16.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  86.5 
       Octanol/air (Koa) model:  1.24E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.9399 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.135 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4187
      Log Koc:  3.622 

 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 = 2.034 (BCF = 108)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.691E+011  hours   (2.788E+010 days)
    Half-Life from Model Lake : 7.299E+012  hours   (3.041E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       7.3e-005        6.27         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.94            8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

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