ChemSpider 2D Image | N-(4-Fluorophenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide | C15H12FNO3

N-(4-Fluorophenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide

  • Molecular FormulaC15H12FNO3
  • Average mass273.259 Da
  • Monoisotopic mass273.080109 Da
  • ChemSpider ID2067940

More details:

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

1,4-Benzodioxin-2-carboxamide, N-(4-fluorophenyl)-2,3-dihydro- [ACD/Index Name]
MFCD01181493 [MDL number]
N-(4-Fluorophenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide [ACD/IUPAC Name]
N-(4-Fluorophényl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide [French] [ACD/IUPAC Name]
N-(4-Fluorphenyl)-2,3-dihydro-1,4-benzodioxin-2-carboxamid [German] [ACD/IUPAC Name]
2,3-Dihydro-benzo[1,4]dioxine-2-carboxylic acid (4-fluoro-phenyl)-amide
294853-27-3 [RN]
2H,3H-benzo[e]1,4-dioxan-2-yl-N-(4-fluorophenyl)carboxamide
AC1MDEM6
AGN-PC-0JUXQ6
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00838128 [DBID]
BIM-0041934.P001 [DBID]
CBMicro_042169 [DBID]
ChemDiv1_001072 [DBID]
EU-0035944 [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: 470.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.3±3.0 kJ/mol
    Flash Point: 238.4±28.7 °C
    Index of Refraction: 1.621
    Molar Refractivity: 70.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.76
    ACD/LogD (pH 5.5): 2.48
    ACD/BCF (pH 5.5): 44.94
    ACD/KOC (pH 5.5): 530.32
    ACD/LogD (pH 7.4): 2.48
    ACD/BCF (pH 7.4): 44.93
    ACD/KOC (pH 7.4): 530.30
    Polar Surface Area: 48 Å2
    Polarizability: 28.1±0.5 10-24cm3
    Surface Tension: 54.2±3.0 dyne/cm
    Molar Volume: 201.1±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-008  (Modified Grain method)
    Subcooled liquid VP: 1.41E-006 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):  55.74
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.546 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.75E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.226E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -9.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2814
   Biowin2 (Non-Linear Model)     :   0.0145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0179  (months      )
   Biowin4 (Primary Survey Model) :   3.8266  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5316
   Biowin6 (MITI Non-Linear Model):   0.0086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2198
 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):  0.000188 Pa (1.41E-006 mm Hg)
  Log Koa (Koawin est  ): 12.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.016 
       Octanol/air (Koa) model:  0.869 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.366 
       Mackay model           :  0.561 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.9289 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.295 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.463 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  827
      Log Koc:  2.918 

 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 = 1.551 (BCF = 35.6)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.683E+008  hours   (7.013E+006 days)
    Half-Life from Model Lake : 1.836E+009  hours   (7.651E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       5.25e-005       4.59         1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.231           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

    Click to predict properties on the Chemicalize site


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