ChemSpider 2D Image | N-(2-Chlorophenyl)-N'-(tetrahydro-2-furanylmethyl)ethanediamide | C13H15ClN2O3

N-(2-Chlorophenyl)-N'-(tetrahydro-2-furanylmethyl)ethanediamide

  • Molecular FormulaC13H15ClN2O3
  • Average mass282.723 Da
  • Monoisotopic mass282.077118 Da
  • ChemSpider ID2150990

More details:

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

Ethanediamide, N1-(2-chlorophenyl)-N2-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
N-(2-Chlorophenyl)-N'-(tetrahydro-2-furanylmethyl)ethanediamide [ACD/IUPAC Name]
N-(2-Chlorophényl)-N'-(tétrahydro-2-furanylméthyl)éthanediamide [French] [ACD/IUPAC Name]
N-(2-Chlorphenyl)-N'-(tetrahydro-2-furanylmethyl)ethandiamid [German] [ACD/IUPAC Name]
332164-85-9 [RN]
N-(2-chlorophenyl)-N'-(oxolan-2-ylmethyl)ethane-1,2-diamide
N'-(2-chlorophenyl)-N-(oxolan-2-ylmethyl)oxamide
N-(2-chlorophenyl)-N'-(tetrahydrofuran-2-ylmethyl)ethanediamide
N-(2-Chloro-phenyl)-N'-(tetrahydro-furan-2-ylmethyl)-oxalamide
N'-(2-chlorophenyl)-N-[(oxolan-2-yl)methyl]ethanediamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01237951 [DBID]
BIM-0037680.P001 [DBID]
CBMicro_037742 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.590
    Molar Refractivity: 71.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.97
    ACD/LogD (pH 5.5): 1.38
    ACD/BCF (pH 5.5): 6.58
    ACD/KOC (pH 5.5): 134.10
    ACD/LogD (pH 7.4): 1.38
    ACD/BCF (pH 7.4): 6.57
    ACD/KOC (pH 7.4): 133.93
    Polar Surface Area: 67 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 54.1±3.0 dyne/cm
    Molar Volume: 212.7±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.26E-010  (Modified Grain method)
    Subcooled liquid VP: 3.13E-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):  899.4
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85373 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.348E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -12.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5035
   Biowin2 (Non-Linear Model)     :   0.2557
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2507  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6756  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2858
   Biowin6 (MITI Non-Linear Model):   0.0629
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6355
 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):  4.17E-006 Pa (3.13E-008 mm Hg)
  Log Koa (Koawin est  ): 13.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.719 
       Octanol/air (Koa) model:  7.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.0861 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.050 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.414 (BCF = 2.592)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.537E+010  hours   (1.89E+009 days)
    Half-Life from Model Lake : 4.949E+011  hours   (2.062E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       1.02e-005       6.1          1000       
   Water     33.8            900          1000       
   Soil      66.1            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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