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Search term: MF = 'C_{18}H_{17}NO_{5}S'
ChemSpider 2D Image | (2E)-4-{[5-Benzyl-3-(methoxycarbonyl)-4-methyl-2-thienyl]amino}-4-oxo-2-butenoic acid | C18H17NO5S

(2E)-4-{[5-Benzyl-3-(methoxycarbonyl)-4-methyl-2-thienyl]amino}-4-oxo-2-butenoic acid

  • Molecular FormulaC18H17NO5S
  • Average mass359.396 Da
  • Monoisotopic mass359.082733 Da
  • ChemSpider ID4686059

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-4-{[5-Benzyl-3-(methoxycarbonyl)-4-methyl-2-thienyl]amino}-4-oxo-2-butenoic acid [ACD/IUPAC Name]
(2E)-4-{[5-Benzyl-3-(methoxycarbonyl)-4-methyl-2-thienyl]amino}-4-oxo-2-butensäure [German] [ACD/IUPAC Name]
(2E)-4-{[5-Benzyl-3-(methoxycarbonyl)-4-methyl-2-thienyl]amino}-4-oxobut-2-enoic acid
3-Thiophenecarboxylic acid, 2-[[(2E)-3-carboxy-1-oxo-2-propen-1-yl]amino]-4-methyl-5-(phenylmethyl)-, 3-methyl ester [ACD/Index Name]
4-[[3-methoxycarbonyl-4-methyl-5-(phenylmethyl)-2-thiophenyl]amino]-4-oxo-2-butenoic acid
Acide (2E)-4-{[5-benzyl-3-(méthoxycarbonyl)-4-méthyl-2-thiényl]amino}-4-oxo-2-buténoïque [French] [ACD/IUPAC Name]
(2E)-3-([5-BENZYL-3-(METHOXYCARBONYL)-4-METHYLTHIOPHEN-2-YL]CARBAMOYL)PROP-2-ENOIC ACID
(2E)-3-{[5-BENZYL-3-(METHOXYCARBONYL)-4-METHYLTHIOPHEN-2-YL]CARBAMOYL}PROP-2-ENOIC ACID
(2E)-3-{N-[3-(methoxycarbonyl)-4-methyl-5-benzyl(2-thienyl)]carbamoyl}prop-2-enoic acid
(2E)-4-{[5-benzyl-3-(methoxycarbonyl)-4-methylthiophen-2-yl]amino}-4-oxobut-2-enoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00676178 [DBID]
MLS000553584 [DBID]
SMR000171633 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 592.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.9±3.0 kJ/mol
    Flash Point: 312.1±30.1 °C
    Index of Refraction: 1.636
    Molar Refractivity: 95.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.17
    ACD/LogD (pH 5.5): 1.13
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.68
    ACD/LogD (pH 7.4): 0.15
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 121 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 58.0±3.0 dyne/cm
    Molar Volume: 266.8±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-012  (Modified Grain method)
    Subcooled liquid VP: 5.63E-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):  1.675
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.551 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.24E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.832E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -15.669  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.779
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2709
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7279  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0170  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3341
   Biowin6 (MITI Non-Linear Model):   0.0742
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3523
 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):  7.51E-008 Pa (5.63E-010 mm Hg)
  Log Koa (Koawin est  ): 19.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  40 
       Octanol/air (Koa) model:  1.48E+007 
   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 = 208.7166 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 209.6476 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.615 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.612 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   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    :  205.1
      Log Koc:  2.312 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  5.24E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.118E+014  hours   (8.826E+012 days)
    Half-Life from Model Lake : 2.311E+015  hours   (9.628E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       9.66e-008       1.23         1000       
   Water     10.8            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  3.29            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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