ChemSpider 2D Image | (2E)-N-(3,4-Dihydro-1H-isochromen-1-ylmethyl)-2-butenamide | C14H17NO2

(2E)-N-(3,4-Dihydro-1H-isochromen-1-ylmethyl)-2-butenamide

  • Molecular FormulaC14H17NO2
  • Average mass231.290 Da
  • Monoisotopic mass231.125931 Da
  • ChemSpider ID4655696

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)but-2-enamide
(2E)-N-(3,4-Dihydro-1H-isochromen-1-ylmethyl)-2-butenamid [German] [ACD/IUPAC Name]
(2E)-N-(3,4-Dihydro-1H-isochromen-1-ylmethyl)-2-butenamide [ACD/IUPAC Name]
(2E)-N-(3,4-Dihydro-1H-isochromén-1-ylméthyl)-2-buténamide [French] [ACD/IUPAC Name]
(2E)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)but-2-enamide
(2E)-N-[(3,4-dihydro-1H-2-benzopyran-1-yl)methyl]but-2-enamide
2-Butenamide, N-[(3,4-dihydro-1H-2-benzopyran-1-yl)methyl]-, (2E)- [ACD/Index Name]
(E)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)but-2-enamide
331463-52-6 [RN]
But-2-enoic acid (isochroman-1-ylmethyl)-amide

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 445.0±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.3±3.0 kJ/mol
    Flash Point: 222.9±23.7 °C
    Index of Refraction: 1.538
    Molar Refractivity: 66.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.73
    ACD/LogD (pH 5.5): 2.57
    ACD/BCF (pH 5.5): 52.37
    ACD/KOC (pH 5.5): 591.71
    ACD/LogD (pH 7.4): 2.57
    ACD/BCF (pH 7.4): 52.37
    ACD/KOC (pH 7.4): 591.71
    Polar Surface Area: 38 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 41.1±3.0 dyne/cm
    Molar Volume: 213.9±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.7E-007  (Modified Grain method)
    Subcooled liquid VP: 9.88E-006 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):  763.7
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3802.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.272E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -9.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5549
   Biowin2 (Non-Linear Model)     :   0.3925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5503  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6412  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2015
   Biowin6 (MITI Non-Linear Model):   0.1179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7801
 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):  0.00132 Pa (9.88E-006 mm Hg)
  Log Koa (Koawin est  ): 11.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00228 
       Octanol/air (Koa) model:  0.0359 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.076 
       Mackay model           :  0.154 
       Octanol/air (Koa) model:  0.742 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.7492 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  63.4092 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.113 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.024 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  694.6
      Log Koc:  2.842 

 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 = 0.737 (BCF = 5.453)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.181E+007  hours   (2.992E+006 days)
    Half-Life from Model Lake : 7.834E+008  hours   (3.264E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.000137        3.89         1000       
   Water     25.5            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.35e+003 hr

    Click to predict properties on the Chemicalize site


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