ChemSpider 2D Image | 2-CHLORO-N-[[5-(4-CHLOROPHENYL)-2-FURYL]METHYL]ACETAMIDE | C13H11Cl2NO2

2-CHLORO-N-[[5-(4-CHLOROPHENYL)-2-FURYL]METHYL]ACETAMIDE

  • Molecular FormulaC13H11Cl2NO2
  • Average mass284.138 Da
  • Monoisotopic mass283.016693 Da
  • ChemSpider ID1876499

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

2-Chlor-N-{[5-(4-chlorphenyl)-2-furyl]methyl}acetamid [German] [ACD/IUPAC Name]
2-CHLORO-N-[[5-(4-CHLOROPHENYL)-2-FURYL]METHYL]ACETAMIDE
2-Chloro-N-{[5-(4-chlorophenyl)-2-furyl]methyl}acetamide [ACD/IUPAC Name]
2-Chloro-N-{[5-(4-chlorophényl)-2-furyl]méthyl}acétamide [French] [ACD/IUPAC Name]
851814-17-0 [RN]
Acetamide, 2-chloro-N-[[5-(4-chlorophenyl)-2-furanyl]methyl]- [ACD/Index Name]
2-?chloro-?N-?[[5-?(4-?chlorophenyl)?-?2-?furanyl]?methyl]?-Acetamide
2-Chloro-N-((5-(4-chlorophenyl)furan-2-yl)methyl)acetamide
2-CHLORO-N-([5-(4-CHLOROPHENYL)-2-FURYL]METHYL)ACETAMIDE
2-chloro-N-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]carbonyl}acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03399184 [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: 471.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 239.0±28.7 °C
Index of Refraction: 1.568
Molar Refractivity: 70.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 114.03
ACD/KOC (pH 5.5): 1032.83
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 114.03
ACD/KOC (pH 7.4): 1032.82
Polar Surface Area: 42 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 216.1±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-008  (Modified Grain method)
    Subcooled liquid VP: 6.39E-007 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):  20.09
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.776 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.475E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -8.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5286
   Biowin2 (Non-Linear Model)     :   0.0995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1373  (months      )
   Biowin4 (Primary Survey Model) :   3.3773  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0437
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7026
 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):  8.52E-005 Pa (6.39E-007 mm Hg)
  Log Koa (Koawin est  ): 12.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0352 
       Octanol/air (Koa) model:  0.355 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.56 
       Mackay model           :  0.738 
       Octanol/air (Koa) model:  0.966 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.9358 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.736 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.649 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.025E+004
      Log Koc:  4.306 

 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 = 1.895 (BCF = 78.52)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.486E+007  hours   (1.036E+006 days)
    Half-Life from Model Lake : 2.712E+008  hours   (1.13E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       0.000526        3.47         1000       
   Water     9.49            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.589           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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