ChemSpider 2D Image | 2-Dichloroacetamido-1-(2-benzofuranyl)propane-1,3-diol | C13H13Cl2NO4

2-Dichloroacetamido-1-(2-benzofuranyl)propane-1,3-diol

  • Molecular FormulaC13H13Cl2NO4
  • Average mass318.153 Da
  • Monoisotopic mass317.022156 Da
  • ChemSpider ID138266

More details:

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

2-Dichloroacetamido-1-(2-benzofuranyl)propane-1,3-diol
Acetamide, N-(2-(2-benzofuranyl)-2-hydroxy-1-(hydroxymethyl)ethyl)-2,2-dichloro-, (R*,S*)-(±)-
Acetamide, N-[2-(2-benzofuranyl)-2-hydroxy-1-(hydroxymethyl)ethyl]-2,2-dichloro- [ACD/Index Name]
N-[1-(1-Benzofuran-2-yl)-1,3-dihydroxy-2-propanyl]-2,2-dichloracetamid [German] [ACD/IUPAC Name]
N-[1-(1-Benzofuran-2-yl)-1,3-dihydroxy-2-propanyl]-2,2-dichloroacetamide [ACD/IUPAC Name]
N-[1-(1-Benzofuran-2-yl)-1,3-dihydroxy-2-propanyl]-2,2-dichloroacétamide [French] [ACD/IUPAC Name]
1-(2-benzo[b]furanyl)-2-(dichloroacetamido)propane-1,3-diol
1-(2-benzofuranyl)-2-(dichloroacetamido)propane-1,3-diol
74599-88-5 [RN]
77612-14-7 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 606.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.8±3.0 kJ/mol
Flash Point: 320.5±31.5 °C
Index of Refraction: 1.631
Molar Refractivity: 76.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.22
ACD/KOC (pH 5.5): 170.64
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.21
ACD/KOC (pH 7.4): 170.58
Polar Surface Area: 83 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 61.0±3.0 dyne/cm
Molar Volume: 213.9±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-013  (Modified Grain method)
    Subcooled liquid VP: 4.77E-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):  378.9
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6521e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.65E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.116E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -14.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.276
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9009
   Biowin2 (Non-Linear Model)     :   0.4285
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4155  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6518  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1961
   Biowin6 (MITI Non-Linear Model):   0.0189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2454
 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):  6.36E-009 Pa (4.77E-011 mm Hg)
  Log Koa (Koawin est  ): 16.276
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  472 
       Octanol/air (Koa) model:  4.63E+003 
   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 = 118.8893 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.080 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    :  51.71
      Log Koc:  1.714 

 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 = -0.084 (BCF = 0.8239)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  5.65E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.848E+013  hours   (7.702E+011 days)
    Half-Life from Model Lake : 2.016E+014  hours   (8.402E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       1.62e-005       2.16         1000       
   Water     30.1            900          1000       
   Soil      69.8            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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