ChemSpider 2D Image | (2E)-N-(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-methoxy-4-(pentyloxy)phenyl]acrylamide | C24H28N2O3S

(2E)-N-(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-methoxy-4-(pentyloxy)phenyl]acrylamide

  • Molecular FormulaC24H28N2O3S
  • Average mass424.556 Da
  • Monoisotopic mass424.182068 Da
  • ChemSpider ID1272984

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-(3-Cyan-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-methoxy-4-(pentyloxy)phenyl]acrylamid [German] [ACD/IUPAC Name]
(2E)-N-(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-methoxy-4-(pentyloxy)phenyl]acrylamide [ACD/IUPAC Name]
(2E)-N-(3-Cyano-4,5,6,7-tétrahydro-1-benzothiophén-2-yl)-3-[3-méthoxy-4-(pentyloxy)phényl]acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thien-2-yl)-3-[3-methoxy-4-(pentyloxy)phenyl]-, (2E)- [ACD/Index Name]
(2E)-N-(3-cyano(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl))-3-(3-methoxy-4-pentyloxyphenyl)prop-2-enamide
(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide

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

ZINC01769324 [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: 652.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.1±3.0 kJ/mol
Flash Point: 348.3±31.5 °C
Index of Refraction: 1.596
Molar Refractivity: 119.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.30
ACD/LogD (pH 5.5): 6.27
ACD/BCF (pH 5.5): 34028.53
ACD/KOC (pH 5.5): 61020.70
ACD/LogD (pH 7.4): 6.27
ACD/BCF (pH 7.4): 34027.00
ACD/KOC (pH 7.4): 61017.95
Polar Surface Area: 100 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 55.0±5.0 dyne/cm
Molar Volume: 351.0±5.0 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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.2E-014  (Modified Grain method)
    Subcooled liquid VP: 3.86E-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):  0.1731
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1588 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.969E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -10.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4348
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3065  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7987  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3522
   Biowin6 (MITI Non-Linear Model):   0.0549
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6621
 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):  5.15E-009 Pa (3.86E-011 mm Hg)
  Log Koa (Koawin est  ): 14.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  583 
       Octanol/air (Koa) model:  165 
   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 = 166.6151 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 169.2751 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.770 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.758 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.452499 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     9.502500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     3.254 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.894 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    :  1.972E+005
      Log Koc:  5.295 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.753 (BCF = 566.5)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.097E+009  hours   (4.57E+007 days)
    Half-Life from Model Lake : 1.196E+010  hours   (4.985E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       0.0349          1.05         1000       
   Water     14.5            900          1000       
   Soil      75.1            1.8e+003     1000       
   Sediment  10.4            8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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