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ChemSpider 2D Image | N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-ethoxy-3-nitrobenzamide | C17H16N2O6

N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-ethoxy-3-nitrobenzamide

  • Molecular FormulaC17H16N2O6
  • Average mass344.319 Da
  • Monoisotopic mass344.100830 Da
  • ChemSpider ID1718545

More details:

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

Benzamide, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethoxy-3-nitro- [ACD/Index Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-ethoxy-3-nitrobenzamid [German] [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-ethoxy-3-nitrobenzamide [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-éthoxy-3-nitrobenzamide [French] [ACD/IUPAC Name]
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-4-ethoxy-3-nitro-benzamide
N-(2H,3H-benzo[3,4-e]1,4-dioxan-6-yl)(4-ethoxy-3-nitrophenyl)carboxamide

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

EU-0042132 [DBID]
ZINC03002512 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 458.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 230.9±28.7 °C
Index of Refraction: 1.636
Molar Refractivity: 89.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 74.15
ACD/KOC (pH 5.5): 758.97
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 74.13
ACD/KOC (pH 7.4): 758.82
Polar Surface Area: 103 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 59.9±3.0 dyne/cm
Molar Volume: 249.6±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-011  (Modified Grain method)
    Subcooled liquid VP: 5.18E-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):  5.696
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.78341 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.84E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.887E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -13.622  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8845
   Biowin2 (Non-Linear Model)     :   0.9936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0401  (months      )
   Biowin4 (Primary Survey Model) :   3.6794  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3511
   Biowin6 (MITI Non-Linear Model):   0.0348
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2780
 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):  6.91E-007 Pa (5.18E-009 mm Hg)
  Log Koa (Koawin est  ): 16.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34 
       Octanol/air (Koa) model:  1.42E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.0903 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.910 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1417
      Log Koc:  3.151 

 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 = 1.717 (BCF = 52.12)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  5.84E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.86E+012  hours   (7.751E+010 days)
    Half-Life from Model Lake : 2.029E+013  hours   (8.456E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       7.47e-007       1.82         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.355           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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