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Search term: MF = 'C_{18}H_{22}N_{2}O_{5}S'

ChemSpider 2D Image | Ethyl 5-(diethylcarbamoyl)-2-(2-furoylamino)-4-methyl-3-thiophenecarboxylate | C18H22N2O5S

Ethyl 5-(diethylcarbamoyl)-2-(2-furoylamino)-4-methyl-3-thiophenecarboxylate

  • Molecular FormulaC18H22N2O5S
  • Average mass378.443 Da
  • Monoisotopic mass378.124939 Da
  • ChemSpider ID1028223

More details:






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

3-Thiophenecarboxylic acid, 5-[(diethylamino)carbonyl]-2-[(2-furanylcarbonyl)amino]-4-methyl-, ethyl ester [ACD/Index Name]
5-(Diéthylcarbamoyl)-2-(2-furoylamino)-4-méthyl-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-(diethylcarbamoyl)-2-(2-furoylamino)-4-methyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl 5-(diethylcarbamoyl)-2-(2-furoylamino)-4-methylthiophene-3-carboxylate
Ethyl-5-(diethylcarbamoyl)-2-(2-furoylamino)-4-methyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
352688-04-1 [RN]
5-Diethylcarbamoyl-2-[(furan-2-carbonyl)-amino]-4-methyl-thiophene-3-carboxylic acid ethyl ester
AC1LOJ04
AGN-PC-0K27AY
AKOS003271812
More...

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

AK-968/12163023 [DBID]
BIM-0045598.P001 [DBID]
CBMicro_045755 [DBID]
ZINC00997048 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 487.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 248.6±28.7 °C
Index of Refraction: 1.585
Molar Refractivity: 100.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 336.65
ACD/KOC (pH 5.5): 2241.61
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 336.64
ACD/KOC (pH 7.4): 2241.55
Polar Surface Area: 117 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 299.6±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.52E-012  (Modified Grain method)
    Subcooled liquid VP: 1.42E-009 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):  51.48
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.423 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.274E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -11.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2165
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3198  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8730  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3989
   Biowin6 (MITI Non-Linear Model):   0.1027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9466
 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):  1.89E-007 Pa (1.42E-009 mm Hg)
  Log Koa (Koawin est  ): 14.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.8 
       Octanol/air (Koa) model:  29.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.8471 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.786 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  318.2
      Log Koc:  2.503 

 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 = 1.020 (BCF = 10.46)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.292E+010  hours   (1.372E+009 days)
    Half-Life from Model Lake : 3.591E+011  hours   (1.496E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       0.0003          3.57         1000       
   Water     19.3            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 1.53e+003 hr




                    

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