ChemSpider 2D Image | FR-167356 | C19H17Cl2NO3

FR-167356

  • Molecular FormulaC19H17Cl2NO3
  • Average mass378.249 Da
  • Monoisotopic mass377.058563 Da
  • ChemSpider ID8243747

More details:






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

174185-16-1 [RN]
2,6-Dichlor-N-[3-(2-hydroxy-2-propanyl)-2-methyl-1-benzofuran-7-yl]benzamid [German] [ACD/IUPAC Name]
2,6-Dichloro-N-[3-(2-hydroxy-2-propanyl)-2-methyl-1-benzofuran-7-yl]benzamide [ACD/IUPAC Name]
2,6-Dichloro-N-[3-(2-hydroxy-2-propanyl)-2-méthyl-1-benzofuran-7-yl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2,6-dichloro-N-[3-(1-hydroxy-1-methylethyl)-2-methyl-7-benzofuranyl]- [ACD/Index Name]
FR-167356
XF02B1HC8R
2,6-dichloro-N-[3-(1-hydroxy-1-methylethyl)-2-methyl-7-benzofuranyl]benzamide
2,6-dichloro-N-[3-(1-hydroxy-1-methyl-ethyl)-2-methyl-benzofuran-7-yl]benzamide
2,6-Dichloro-N-[3-(2-hydroxypropan-2-yl)-2-methyl-1-benzofuran-7-yl]benzamide
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 422.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.4±3.0 kJ/mol
Flash Point: 209.4±27.3 °C
Index of Refraction: 1.661
Molar Refractivity: 100.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 755.69
ACD/KOC (pH 5.5): 3998.70
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 755.65
ACD/KOC (pH 7.4): 3998.50
Polar Surface Area: 62 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 273.1±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.53E-014  (Modified Grain method)
    Subcooled liquid VP: 1.49E-011 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):  0.2088
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.63831 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.13E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.272E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -12.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2835
   Biowin2 (Non-Linear Model)     :   0.0078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6089  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9548  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1150
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9741
 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):  1.99E-009 Pa (1.49E-011 mm Hg)
  Log Koa (Koawin est  ): 17.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E+003 
       Octanol/air (Koa) model:  1.28E+005 
   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 = 200.1817 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.33E+004
      Log Koc:  4.124 

 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 = 3.177 (BCF = 1504)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.13E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.22E+011  hours   (9.249E+009 days)
    Half-Life from Model Lake : 2.421E+012  hours   (1.009E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       0.000617        1.28         1000       
   Water     2.92            4.32e+003    1000       
   Soil      81.6            8.64e+003    1000       
   Sediment  15.5            3.89e+004    0          
     Persistence Time: 9.21e+003 hr




                    

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