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Search term: DIEQOSBXUNYSPY-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 4-(Allyloxy)-N-(3-methoxyphenyl)benzamide | C17H17NO3

4-(Allyloxy)-N-(3-methoxyphenyl)benzamide

  • Molecular FormulaC17H17NO3
  • Average mass283.322 Da
  • Monoisotopic mass283.120850 Da
  • ChemSpider ID4126590

More details:

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

4-(Allyloxy)-N-(3-methoxyphenyl)benzamid [German] [ACD/IUPAC Name]
4-(Allyloxy)-N-(3-methoxyphenyl)benzamide [ACD/IUPAC Name]
4-(Allyloxy)-N-(3-méthoxyphényl)benzamide [French] [ACD/IUPAC Name]
Benzamide, N-(3-methoxyphenyl)-4-(2-propen-1-yloxy)- [ACD/Index Name]
4-Allyloxy-N-(3-methoxy-phenyl)-benzamide
881243-08-9 [RN]
AC1NKY1E
AGN-PC-0LJW77
AKOS000500559
ARONIS011429
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/43386074 [DBID]
ZINC06697509 [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: 372.9±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.0±3.0 kJ/mol
    Flash Point: 179.3±25.1 °C
    Index of Refraction: 1.596
    Molar Refractivity: 83.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.70
    ACD/LogD (pH 5.5): 3.54
    ACD/BCF (pH 5.5): 289.84
    ACD/KOC (pH 5.5): 2013.80
    ACD/LogD (pH 7.4): 3.54
    ACD/BCF (pH 7.4): 289.84
    ACD/KOC (pH 7.4): 2013.80
    Polar Surface Area: 48 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 43.8±3.0 dyne/cm
    Molar Volume: 244.4±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-008  (Modified Grain method)
    Subcooled liquid VP: 5.47E-007 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):  10.46
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0696 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.61E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.956E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -9.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0866
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4026  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7986  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5205
   Biowin6 (MITI Non-Linear Model):   0.3482
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4134
 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):  7.29E-005 Pa (5.47E-007 mm Hg)
  Log Koa (Koawin est  ): 13.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0411 
       Octanol/air (Koa) model:  5.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.598 
       Mackay model           :  0.767 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.3666 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.678 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.682 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  625.8
      Log Koc:  2.796 

 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 = 2.155 (BCF = 142.8)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  5.61E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.757E+008  hours   (7.32E+006 days)
    Half-Life from Model Lake : 1.916E+009  hours   (7.985E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       0.000124        1.28         1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.35            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


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