ChemSpider 2D Image | 4-(Allyloxy)-N-[2-(1-pyrrolidinylcarbonyl)phenyl]benzamide | C21H22N2O3

4-(Allyloxy)-N-[2-(1-pyrrolidinylcarbonyl)phenyl]benzamide

  • Molecular FormulaC21H22N2O3
  • Average mass350.411 Da
  • Monoisotopic mass350.163055 Da
  • ChemSpider ID2267462

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

4-(Allyloxy)-N-[2-(1-pyrrolidinylcarbonyl)phenyl]benzamid [German] [ACD/IUPAC Name]
4-(Allyloxy)-N-[2-(1-pyrrolidinylcarbonyl)phenyl]benzamide [ACD/IUPAC Name]
4-(Allyloxy)-N-[2-(1-pyrrolidinylcarbonyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-(2-propen-1-yloxy)-N-[2-(1-pyrrolidinylcarbonyl)phenyl]- [ACD/Index Name]
(4-prop-2-enyloxyphenyl)-N-[2-(pyrrolidinylcarbonyl)phenyl]carboxamide
4-(allyloxy)-N-[2-(pyrrolidin-1-ylcarbonyl)phenyl]benzamide
4-(prop-2-en-1-yloxy)-N-[2-(pyrrolidin-1-ylcarbonyl)phenyl]benzamide
4-(PROP-2-EN-1-YLOXY)-N-[2-(PYRROLIDINE-1-CARBONYL)PHENYL]BENZAMIDE
4-Allyloxy-N-[2-(pyrrolidine-1-carbonyl)-phenyl]-benzamide
4-prop-2-enoxy-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/43385527 [DBID]
ZINC04842192 [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: 485.2±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.1±3.0 kJ/mol
    Flash Point: 247.3±25.9 °C
    Index of Refraction: 1.626
    Molar Refractivity: 101.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.32
    ACD/LogD (pH 5.5): 3.29
    ACD/BCF (pH 5.5): 187.06
    ACD/KOC (pH 5.5): 1471.96
    ACD/LogD (pH 7.4): 3.29
    ACD/BCF (pH 7.4): 187.06
    ACD/KOC (pH 7.4): 1471.96
    Polar Surface Area: 59 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 53.8±3.0 dyne/cm
    Molar Volume: 287.8±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-011  (Modified Grain method)
    Subcooled liquid VP: 2E-009 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):  3.167
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2336 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 :   2.32E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.660E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -11.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1329
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2582  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8301  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3308
   Biowin6 (MITI Non-Linear Model):   0.1117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5597
 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):  2.67E-007 Pa (2E-009 mm Hg)
  Log Koa (Koawin est  ): 14.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.3 
       Octanol/air (Koa) model:  183 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.7568 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.497 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1996
      Log Koc:  3.300 

 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 = 2.265 (BCF = 184.3)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.724E+009  hours   (1.968E+008 days)
    Half-Life from Model Lake : 5.154E+010  hours   (2.147E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       0.00115         2.65         1000       
   Water     11.2            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.86            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


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