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ChemSpider 2D Image | MFCD01332835 | C19H22N2O4

MFCD01332835

  • Molecular FormulaC19H22N2O4
  • Average mass342.389 Da
  • Monoisotopic mass342.157959 Da
  • ChemSpider ID1621084

More details:

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

2-PHENOXY-N-(3-(2-PHENOXY-ACETYLAMINO)-PROPYL)-ACETAMIDE
2-phenoxy-N-{3-[(phenoxyacetyl)amino]propyl}acetamide
Acetamide, N,N'-1,3-propanediylbis[2-phenoxy- [ACD/Index Name]
MFCD01332835
N,N'-1,3-Propandiylbis(2-phenoxyacetamid) [German] [ACD/IUPAC Name]
N,N'-1,3-Propanediylbis(2-phenoxyacetamide) [ACD/IUPAC Name]
N,N'-1,3-Propanediylbis(2-phénoxyacétamide) [French] [ACD/IUPAC Name]
2-phenoxy-N-[3-(2-phenoxyacetamido)propyl]acetamide
2-phenoxy-N-[3-(2-phenoxyacetylamino)propyl]acetamide
2-Phenoxy-N-[3-(2-phenoxy-acetylamino)-propyl]-acetamide
More...

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

AK-968/10790002 [DBID]
BAS 00751572 [DBID]
BIM-0017660.P001 [DBID]
CBMicro_017777 [DBID]
ZINC02766346 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 651.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.9±3.0 kJ/mol
    Flash Point: 347.5±30.1 °C
    Index of Refraction: 1.557
    Molar Refractivity: 94.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.35
    ACD/LogD (pH 5.5): 1.98
    ACD/BCF (pH 5.5): 18.96
    ACD/KOC (pH 5.5): 285.94
    ACD/LogD (pH 7.4): 1.98
    ACD/BCF (pH 7.4): 18.96
    ACD/KOC (pH 7.4): 285.94
    Polar Surface Area: 77 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 45.6±3.0 dyne/cm
    Molar Volume: 292.7±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-012  (Modified Grain method)
    Subcooled liquid VP: 4.87E-010 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):  88.38
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  695.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.035E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -12.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5248
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2619  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9286  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6665
   Biowin6 (MITI Non-Linear Model):   0.6004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3316
 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):  6.49E-008 Pa (4.87E-010 mm Hg)
  Log Koa (Koawin est  ): 14.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  46.2 
       Octanol/air (Koa) model:  45.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.3875 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.749 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    :  9400
      Log Koc:  3.973 

 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 = 1.005 (BCF = 10.13)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.039E+010  hours   (2.1E+009 days)
    Half-Life from Model Lake : 5.497E+011  hours   (2.29E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       0.000572        3.5          1000       
   Water     19.6            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.0996          8.1e+003     0          
     Persistence Time: 1.52e+003 hr

    Click to predict properties on the Chemicalize site


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