ChemSpider 2D Image | (2E)-1-(3,4-Dihydro-2(1H)-isoquinolinyl)-3-(5-methyl-2-furyl)-2-propen-1-one | C17H17NO2

(2E)-1-(3,4-Dihydro-2(1H)-isoquinolinyl)-3-(5-methyl-2-furyl)-2-propen-1-one

  • Molecular FormulaC17H17NO2
  • Average mass267.322 Da
  • Monoisotopic mass267.125916 Da
  • ChemSpider ID1255076

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-(3,4-Dihydro-2(1H)-isochinolinyl)-3-(5-methyl-2-furyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-(3,4-Dihydro-2(1H)-isoquinoléinyl)-3-(5-méthyl-2-furyl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1-(3,4-Dihydro-2(1H)-isoquinolinyl)-3-(5-methyl-2-furyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(3,4-Dihydroisoquinolin-2(1H)-yl)-3-(5-methyl-2-furyl)prop-2-en-1-one
2-Propen-1-one, 1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-(5-methyl-2-furanyl)-, (2E)- [ACD/Index Name]
(2E)-1-(3,4-dihydroisoquinolin-2(1H)-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
(2E)-3-(5-methyl(2-furyl))-1-(2-1,2,3,4-tetrahydroisoquinolyl)prop-2-en-1-one
(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
1-(3,4-Dihydro-1H-isoquinolin-2-yl)-3-(5-methyl-furan-2-yl)-propenone
MFCD03367040

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

ZINC01456912 [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: 466.0±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.8±3.0 kJ/mol
    Flash Point: 235.6±28.4 °C
    Index of Refraction: 1.616
    Molar Refractivity: 79.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.71
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 175.59
    ACD/KOC (pH 5.5): 1406.75
    ACD/LogD (pH 7.4): 3.26
    ACD/BCF (pH 7.4): 175.59
    ACD/KOC (pH 7.4): 1406.75
    Polar Surface Area: 33 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 226.5±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.45E-007  (Modified Grain method)
    Subcooled liquid VP: 1.02E-005 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):  17.29
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.217 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.51E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.109E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -8.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9398
   Biowin2 (Non-Linear Model)     :   0.9551
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4045  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5304  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0549
   Biowin6 (MITI Non-Linear Model):   0.0379
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0723
 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):  0.00136 Pa (1.02E-005 mm Hg)
  Log Koa (Koawin est  ): 12.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00221 
       Octanol/air (Koa) model:  0.395 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0738 
       Mackay model           :  0.15 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.8692 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 152.5292 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.856 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.841 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]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.399E+004
      Log Koc:  4.732 

 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 = 2.040 (BCF = 109.7)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  5.51E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.737E+007  hours   (7.239E+005 days)
    Half-Life from Model Lake : 1.895E+008  hours   (7.897E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       0.000443        1.61         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.965           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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