ChemSpider 2D Image | N-[5-(5-Isopropyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide | C26H24N2O5

N-[5-(5-Isopropyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

  • Molecular FormulaC26H24N2O5
  • Average mass444.479 Da
  • Monoisotopic mass444.168518 Da
  • ChemSpider ID1054393

More details:

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

1,4-Benzodioxin-6-carboxamide, 2,3-dihydro-N-[2-methoxy-5-[5-(1-methylethyl)-2-benzoxazolyl]phenyl]- [ACD/Index Name]
N-[5-(5-Isopropyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-2,3-dihydro-1,4-benzodioxin-6-carboxamid [German] [ACD/IUPAC Name]
N-[5-(5-Isopropyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide [ACD/IUPAC Name]
N-[5-(5-Isopropyl-1,3-benzoxazol-2-yl)-2-méthoxyphényl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide [French] [ACD/IUPAC Name]
2,3-Dihydro-benzo[1,4]dioxine-6-carboxylic acid [5-(5-isopropyl-benzooxazol-2-yl)-2-methoxy-phenyl]-amide
N-{2-methoxy-5-[5-(propan-2-yl)-1,3-benzoxazol-2-yl]phenyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 539.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 279.8±30.1 °C
Index of Refraction: 1.642
Molar Refractivity: 125.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.30
ACD/LogD (pH 5.5): 5.01
ACD/BCF (pH 5.5): 3759.58
ACD/KOC (pH 5.5): 12605.99
ACD/LogD (pH 7.4): 5.01
ACD/BCF (pH 7.4): 3762.60
ACD/KOC (pH 7.4): 12616.11
Polar Surface Area: 83 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 346.7±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-014  (Modified Grain method)
    Subcooled liquid VP: 6.97E-012 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):  1.849
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7121 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.606E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -15.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.783
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2379
   Biowin2 (Non-Linear Model)     :   0.0095
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0124  (months      )
   Biowin4 (Primary Survey Model) :   3.4010  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1866
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4215
 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):  9.29E-010 Pa (6.97E-012 mm Hg)
  Log Koa (Koawin est  ): 18.783
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.23E+003 
       Octanol/air (Koa) model:  1.49E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 280.5231 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.453 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.447E+004
      Log Koc:  4.160 

 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 = 1.952 (BCF = 89.5)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.112E+014  hours   (4.634E+012 days)
    Half-Life from Model Lake : 1.213E+015  hours   (5.055E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       1.35e-005       0.78         1000       
   Water     9.32            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.689           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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