Found 346 results

Search term: MF = 'C_{25}H_{31}NO_{5}S'
ChemSpider 2D Image | MFCD01847473 | C25H31NO5S

MFCD01847473

  • Molecular FormulaC25H31NO5S
  • Average mass457.582 Da
  • Monoisotopic mass457.192291 Da
  • ChemSpider ID4648966

  • 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)-5,6-dihydro-4H-cyclopenta[b]thiophène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
4H-Cyclopenta[b]thiophene-3-carboxylic acid, 5,6-dihydro-2-[[(2E)-3-[3-methoxy-4-(pentyloxy)phenyl]-1-oxo-2-propen-1-yl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 2-({(2E)-3-[3-methoxy-4-(pentyloxy)phenyl]-2-propenoyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate [ACD/IUPAC Name]
Ethyl 2-({(2E)-3-[3-methoxy-4-(pentyloxy)phenyl]prop-2-enoyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
Ethyl-2-({(2E)-3-[3-methoxy-4-(pentyloxy)phenyl]-2-propenoyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-carboxylat [German] [ACD/IUPAC Name]
MFCD01847473
(E)-ethyl 2-(3-(3-methoxy-4-(pentyloxy)phenyl)acrylamido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
292056-79-2 [RN]
ETHYL 2-(((2E)-3-[3-METHOXY-4-(PENTYLOXY)PHENYL]-2-PROPENOYL)AMINO)-5,6-DIHYDRO-4H-CYCLOPENTA[B]THIOPHENE-3-CARBOXYLATE
ethyl 2-[(2E)-3-(3-methoxy-4-pentyloxyphenyl)prop-2-enoylamino]-4,5,6-trihydrocyclopenta[2,1-b]thiophene-3-carboxylate

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

NCGC00098383-01 [DBID]
ZINC04289792 [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: 662.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.4±3.0 kJ/mol
    Flash Point: 354.3±31.5 °C
    Index of Refraction: 1.604
    Molar Refractivity: 130.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 8.75
    ACD/LogD (pH 5.5): 7.19
    ACD/BCF (pH 5.5): 171578.27
    ACD/KOC (pH 5.5): 194269.42
    ACD/LogD (pH 7.4): 7.19
    ACD/BCF (pH 7.4): 171575.81
    ACD/KOC (pH 7.4): 194266.66
    Polar Surface Area: 102 Å2
    Polarizability: 51.6±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 378.4±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) =  6.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-013  (Modified Grain method)
    Subcooled liquid VP: 5.19E-011 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):  0.005421
       log Kow used: 6.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0040393 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 :   5.25E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.466E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.31  (KowWin est)
  Log Kaw used:  -12.668  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3956
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3064  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9082  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4053
   Biowin6 (MITI Non-Linear Model):   0.1094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4273
 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):  6.92E-009 Pa (5.19E-011 mm Hg)
  Log Koa (Koawin est  ): 18.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  434 
       Octanol/air (Koa) model:  2.33E+006 
   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 = 238.3639 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 241.0239 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.538 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.533 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    :  5.211E+004
      Log Koc:  4.717 

 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 = 4.161 (BCF = 1.448e+004)
       log Kow used: 6.31 (estimated)

 Volatilization from Water:
    Henry LC:  5.25E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.386E+011  hours   (9.94E+009 days)
    Half-Life from Model Lake : 2.602E+012  hours   (1.084E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.33  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       0.000581        1.03         1000       
   Water     2.51            900          1000       
   Soil      44.3            1.8e+003     1000       
   Sediment  53.2            8.1e+003     0          
     Persistence Time: 3.64e+003 hr

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