ChemSpider 2D Image | Ethyl 2-({(2E)-3-[3-methoxy-4-(pentyloxy)phenyl]-2-propenoyl}amino)-4,5-dimethyl-3-thiophenecarboxylate | C24H31NO5S

Ethyl 2-({(2E)-3-[3-methoxy-4-(pentyloxy)phenyl]-2-propenoyl}amino)-4,5-dimethyl-3-thiophenecarboxylate

  • Molecular FormulaC24H31NO5S
  • Average mass445.572 Da
  • Monoisotopic mass445.192291 Da
  • ChemSpider ID4649041

  • Double-bond stereo - Double-bond stereo

More details:

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

2-({(2E)-3-[3-Méthoxy-4-(pentyloxy)phényl]-2-propenoyl}amino)-4,5-diméthyl-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-[[(2E)-3-[3-methoxy-4-(pentyloxy)phenyl]-1-oxo-2-propen-1-yl]amino]-4,5-dimethyl-, ethyl ester [ACD/Index Name]
Ethyl 2-({(2E)-3-[3-methoxy-4-(pentyloxy)phenyl]-2-propenoyl}amino)-4,5-dimethyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl 2-({(2E)-3-[3-methoxy-4-(pentyloxy)phenyl]prop-2-enoyl}amino)-4,5-dimethylthiophene-3-carboxylate
Ethyl-2-({(2E)-3-[3-methoxy-4-(pentyloxy)phenyl]-2-propenoyl}amino)-4,5-dimethyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
(E)-ethyl 2-(3-(3-methoxy-4-(pentyloxy)phenyl)acrylamido)-4,5-dimethylthiophene-3-carboxylate
294892-80-1 [RN]
ethyl 2-[(2E)-3-(3-methoxy-4-pentyloxyphenyl)prop-2-enoylamino]-4,5-dimethylthiophene-3-carboxylate
ethyl 2-[(2E)-3-[3-methoxy-4-(pentyloxy)phenyl]prop-2-enamido]-4,5-dimethylthiophene-3-carboxylate
ETHYL 2-[[(E)-3-(3-METHOXY-4-PENTOXYPHENYL)PROP-2-ENOYL]AMINO]-4,5-DIMETHYLTHIOPHENE-3-CARBOXYLATE

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

NCGC00098729-01 [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: 616.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.4±3.0 kJ/mol
    Flash Point: 326.6±31.5 °C
    Index of Refraction: 1.583
    Molar Refractivity: 127.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 8.55
    ACD/LogD (pH 5.5): 6.93
    ACD/BCF (pH 5.5): 109103.32
    ACD/KOC (pH 5.5): 140495.58
    ACD/LogD (pH 7.4): 6.93
    ACD/BCF (pH 7.4): 109101.77
    ACD/KOC (pH 7.4): 140493.56
    Polar Surface Area: 102 Å2
    Polarizability: 50.6±0.5 10-24cm3
    Surface Tension: 44.3±3.0 dyne/cm
    Molar Volume: 381.8±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) =  5.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-013  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  0.0136
       log Kow used: 5.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0088047 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.97E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.970E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.93  (KowWin est)
  Log Kaw used:  -12.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.366
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4013
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3329  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9255  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6156
   Biowin6 (MITI Non-Linear Model):   0.2455
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8073
 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):  1.92E-008 Pa (1.44E-010 mm Hg)
  Log Koa (Koawin est  ): 18.366
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  156 
       Octanol/air (Koa) model:  5.7E+005 
   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 = 236.2611 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 238.9211 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.543 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.537 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  2.318E+004
      Log Koc:  4.365 

 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 = 3.869 (BCF = 7400)
       log Kow used: 5.93 (estimated)

 Volatilization from Water:
    Henry LC:  8.97E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.378E+011  hours   (5.741E+009 days)
    Half-Life from Model Lake : 1.503E+012  hours   (6.263E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              91.83  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.06  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       0.000388        1.04         1000       
   Water     3.52            900          1000       
   Soil      49.6            1.8e+003     1000       
   Sediment  46.9            8.1e+003     0          
     Persistence Time: 3.27e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement