ChemSpider 2D Image | N-[7-(Cyclopropylcarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3-fluorobenzamide | C19H16FNO4

N-[7-(Cyclopropylcarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3-fluorobenzamide

  • Molecular FormulaC19H16FNO4
  • Average mass341.333 Da
  • Monoisotopic mass341.106323 Da
  • ChemSpider ID17528870

More details:

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

Benzamide, N-[7-(cyclopropylcarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3-fluoro- [ACD/Index Name]
N-[7-(Cyclopropylcarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3-fluorbenzamid [German] [ACD/IUPAC Name]
N-[7-(Cyclopropylcarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3-fluorobenzamide [ACD/IUPAC Name]
N-[7-(Cyclopropylcarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3-fluorobenzamide [French] [ACD/IUPAC Name]
905810-62-0 [RN]
N-(7-Cyclopropanecarbonyl-2,3-dihydro-benzo[1,4]dioxin-6-yl)-3-fluoro-benzamide
N-[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3-fluorobenzamide
N-[7-(cyclopropylcarbonyl)(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)](3-fluorophenyl)carboxamide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 446.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.5±3.0 kJ/mol
Flash Point: 223.8±28.7 °C
Index of Refraction: 1.654
Molar Refractivity: 88.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 262.14
ACD/KOC (pH 5.5): 1874.10
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 262.11
ACD/KOC (pH 7.4): 1873.88
Polar Surface Area: 65 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 62.8±3.0 dyne/cm
Molar Volume: 242.3±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.18E-010  (Modified Grain method)
    Subcooled liquid VP: 4.58E-008 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):  74.77
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  205.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.121E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -12.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2239
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8922  (months      )
   Biowin4 (Primary Survey Model) :   3.6179  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2928
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2161
 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):  6.11E-006 Pa (4.58E-008 mm Hg)
  Log Koa (Koawin est  ): 15.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.491 
       Octanol/air (Koa) model:  489 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.947 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.2683 E-12 cm3/molecule-sec
      Half-Life =     0.701 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.406 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  70.91
      Log Koc:  1.851 

 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 = 0.231 (BCF = 1.703)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.422E+011  hours   (1.842E+010 days)
    Half-Life from Model Lake : 4.824E+012  hours   (2.01E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       4.22e-007       16.8         1000       
   Water     17.5            1.44e+003    1000       
   Soil      82.4            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 2.19e+003 hr

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