ChemSpider 2D Image | 4-(Benzyloxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide | C22H19NO4

4-(Benzyloxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide

  • Molecular FormulaC22H19NO4
  • Average mass361.391 Da
  • Monoisotopic mass361.131409 Da
  • ChemSpider ID950701

More details:

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

4-(Benzyloxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamid [German] [ACD/IUPAC Name]
4-(Benzyloxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide [ACD/IUPAC Name]
4-(Benzyloxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(phenylmethoxy)- [ACD/Index Name]
347337-48-8 [RN]
4-Benzyloxy-N-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-benzamide
AC1LLUPL
AGN-PC-0K0QVP
AKOS000456848
FJYPBHCQXZHPOA-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01135213 [DBID]
ZINC00851895 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 471.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.5±3.0 kJ/mol
    Flash Point: 239.1±28.7 °C
    Index of Refraction: 1.650
    Molar Refractivity: 102.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.33
    ACD/LogD (pH 5.5): 3.85
    ACD/BCF (pH 5.5): 494.64
    ACD/KOC (pH 5.5): 2952.42
    ACD/LogD (pH 7.4): 3.85
    ACD/BCF (pH 7.4): 494.64
    ACD/KOC (pH 7.4): 2952.41
    Polar Surface Area: 57 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 56.0±3.0 dyne/cm
    Molar Volume: 281.9±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-011  (Modified Grain method)
    Subcooled liquid VP: 1.92E-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):  0.7039
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025858 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.00E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.296E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -12.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3095
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1940  (months      )
   Biowin4 (Primary Survey Model) :   3.7680  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4317
   Biowin6 (MITI Non-Linear Model):   0.2204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3721
 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):  2.56E-007 Pa (1.92E-009 mm Hg)
  Log Koa (Koawin est  ): 16.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.7 
       Octanol/air (Koa) model:  2.31E+004 
   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 = 162.6123 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.789 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.626E+004
      Log Koc:  4.419 

 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 = 2.794 (BCF = 622.7)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  9E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.237E+011  hours   (5.153E+009 days)
    Half-Life from Model Lake : 1.349E+012  hours   (5.621E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       2.83e-005       1.58         1000       
   Water     7.59            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  8.22            1.3e+004     0          
     Persistence Time: 3.11e+003 hr

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