ChemSpider 2D Image | Ethyl 5-carbamoyl-4-methyl-2-(nonanoylamino)-3-thiophenecarboxylate | C18H28N2O4S

Ethyl 5-carbamoyl-4-methyl-2-(nonanoylamino)-3-thiophenecarboxylate

  • Molecular FormulaC18H28N2O4S
  • Average mass368.491 Da
  • Monoisotopic mass368.176971 Da
  • ChemSpider ID3409329

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

3-Thiophenecarboxylic acid, 5-(aminocarbonyl)-4-methyl-2-[(1-oxononyl)amino]-, ethyl ester [ACD/Index Name]
5-Carbamoyl-4-méthyl-2-(nonanoylamino)-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-carbamoyl-4-methyl-2-(nonanoylamino)-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl-5-carbamoyl-4-methyl-2-(nonanoylamino)-3-thiophencarboxylat [German] [ACD/IUPAC Name]
353764-63-3 [RN]
5-Carbamoyl-4-methyl-2-nonanoylamino-thiophene-3-carboxylic acid ethyl ester
AC1N5PN5
AGN-PC-0L72ME
AKOS003275480
ethyl 5-(aminocarbonyl)-4-methyl-2-(nonanoylamino)-3-thiophenecarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12571052 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 499.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.8±3.0 kJ/mol
    Flash Point: 255.9±28.7 °C
    Index of Refraction: 1.554
    Molar Refractivity: 101.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 5.59
    ACD/LogD (pH 5.5): 4.78
    ACD/BCF (pH 5.5): 2524.89
    ACD/KOC (pH 5.5): 9482.47
    ACD/LogD (pH 7.4): 4.78
    ACD/BCF (pH 7.4): 2524.89
    ACD/KOC (pH 7.4): 9482.46
    Polar Surface Area: 127 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 316.9±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-012  (Modified Grain method)
    Subcooled liquid VP: 2.94E-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):  1.923
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.602 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.773E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -11.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3297
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6401  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1564  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6505
   Biowin6 (MITI Non-Linear Model):   0.4719
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7685
 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):  3.92E-008 Pa (2.94E-010 mm Hg)
  Log Koa (Koawin est  ): 15.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  76.5 
       Octanol/air (Koa) model:  382 
   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 =  26.2446 E-12 cm3/molecule-sec
      Half-Life =     0.408 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.891 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  729.2
      Log Koc:  2.863 

 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 = 2.362 (BCF = 230)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.493E+009  hours   (3.122E+008 days)
    Half-Life from Model Lake : 8.174E+010  hours   (3.406E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.00534         9.78         1000       
   Water     11.1            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  2.49            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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