ChemSpider 2D Image | N-[4-(Allyloxy)phenyl]-4-chlorobenzamide | C16H14ClNO2

N-[4-(Allyloxy)phenyl]-4-chlorobenzamide

  • Molecular FormulaC16H14ClNO2
  • Average mass287.741 Da
  • Monoisotopic mass287.071320 Da
  • ChemSpider ID4133890

More details:

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

Benzamide, 4-chloro-N-[4-(2-propen-1-yloxy)phenyl]- [ACD/Index Name]
N-[4-(Allyloxy)phenyl]-4-chlorbenzamid [German] [ACD/IUPAC Name]
N-[4-(Allyloxy)phenyl]-4-chlorobenzamide [ACD/IUPAC Name]
N-[4-(Allyloxy)phényl]-4-chlorobenzamide [French] [ACD/IUPAC Name]
(4-chlorophenyl)-N-(4-prop-2-enyloxyphenyl)carboxamide
4-chloro-N-(4-prop-2-enoxyphenyl)benzamide
4-chloro-N-[4-(prop-2-en-1-yloxy)phenyl]benzamide
880600-67-9 [RN]
AC1NLBFS
AGN-PC-0LK1OC
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/43385837 [DBID]
ZINC06743495 [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: 364.7±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.1±3.0 kJ/mol
    Flash Point: 174.4±25.1 °C
    Index of Refraction: 1.618
    Molar Refractivity: 81.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.82
    ACD/LogD (pH 5.5): 3.96
    ACD/BCF (pH 5.5): 603.21
    ACD/KOC (pH 5.5): 3402.98
    ACD/LogD (pH 7.4): 3.96
    ACD/BCF (pH 7.4): 603.20
    ACD/KOC (pH 7.4): 3402.96
    Polar Surface Area: 38 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 232.4±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-008  (Modified Grain method)
    Subcooled liquid VP: 7.25E-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):  3.256
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46928 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 :   7.03E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.861E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -8.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7702
   Biowin2 (Non-Linear Model)     :   0.8637
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2444  (months      )
   Biowin4 (Primary Survey Model) :   3.5498  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3178
   Biowin6 (MITI Non-Linear Model):   0.0898
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9141
 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):  9.67E-005 Pa (7.25E-007 mm Hg)
  Log Koa (Koawin est  ): 12.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.031 
       Octanol/air (Koa) model:  1.59 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.529 
       Mackay model           :  0.713 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.4969 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.885 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): 0.621 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1424
      Log Koc:  3.153 

 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 = 2.589 (BCF = 387.9)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  7.03E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.413E+007  hours   (5.886E+005 days)
    Half-Life from Model Lake : 1.541E+008  hours   (6.422E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       0.000796        4.61         1000       
   Water     8.14            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  4.68            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

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