ChemSpider 2D Image | N-(1,3-Benzodioxol-5-ylmethyl)-3-fluorobenzamide | C15H12FNO3

N-(1,3-Benzodioxol-5-ylmethyl)-3-fluorobenzamide

  • Molecular FormulaC15H12FNO3
  • Average mass273.259 Da
  • Monoisotopic mass273.080109 Da
  • ChemSpider ID2151709

More details:

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

Benzamide, N-(1,3-benzodioxol-5-ylmethyl)-3-fluoro- [ACD/Index Name]
N-(1,3-Benzodioxol-5-ylmethyl)-3-fluorbenzamid [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylmethyl)-3-fluorobenzamide [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylméthyl)-3-fluorobenzamide [French] [ACD/IUPAC Name]
N-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)(3-fluorophenyl)carboxamide
N-Benzo[1,3]dioxol-5-ylmethyl-3-fluoro-benzamide

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

BAS 01246453 [DBID]
BIM-0037566.P001 [DBID]
CBMicro_037522 [DBID]
MLS000108815 [DBID]
SMR000104765 [DBID]
ZINC04170057 [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: 456.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 229.6±28.7 °C
Index of Refraction: 1.601
Molar Refractivity: 70.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 51.28
ACD/KOC (pH 5.5): 582.89
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 51.28
ACD/KOC (pH 7.4): 582.89
Polar Surface Area: 48 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 205.9±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-008  (Modified Grain method)
    Subcooled liquid VP: 1.59E-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):  519.1
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3122.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.54E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.708E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -8.457  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6771
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1168  (months      )
   Biowin4 (Primary Survey Model) :   3.6529  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1667
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9426
 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):  0.000212 Pa (1.59E-006 mm Hg)
  Log Koa (Koawin est  ): 10.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0142 
       Octanol/air (Koa) model:  0.00434 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.338 
       Mackay model           :  0.531 
       Octanol/air (Koa) model:  0.258 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 284.1345 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.104 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Fraction sorbed to airborne particulates (phi): 0.435 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.73
      Log Koc:  1.722 

 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 = 0.678 (BCF = 4.761)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  8.54E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.133E+007  hours   (4.722E+005 days)
    Half-Life from Model Lake : 1.236E+008  hours   (5.151E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.00111         0.686        1000       
   Water     28.2            1.44e+003    1000       
   Soil      71.8            2.88e+003    1000       
   Sediment  0.0893          1.3e+004     0          
     Persistence Time: 1.66e+003 hr

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