ChemSpider 2D Image | N,N'-1,2-Phenylenebis(2-phenoxyacetamide) | C22H20N2O4

N,N'-1,2-Phenylenebis(2-phenoxyacetamide)

  • Molecular FormulaC22H20N2O4
  • Average mass376.405 Da
  • Monoisotopic mass376.142303 Da
  • ChemSpider ID1026164

More details:

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

162086-14-8 [RN]
2-PHENOXY-N-[2-(2-PHENOXYACETAMIDO)PHENYL]ACETAMIDE
Acetamide, N,N'-1,2-phenylenebis[2-phenoxy- [ACD/Index Name]
N,N'-1,2-Phenylenbis(2-phenoxyacetamid) [German] [ACD/IUPAC Name]
N,N'-1,2-Phenylenebis(2-phenoxyacetamide) [ACD/IUPAC Name]
N,N'-1,2-Phénylènebis(2-phénoxyacétamide) [French] [ACD/IUPAC Name]
2-phenoxy-N-[2-(2-phenoxyacetylamino)phenyl]acetamide
2-Phenoxy-N-[2-(2-phenoxy-acetylamino)-phenyl]-acetamide
2-phenoxy-N-[2-[(2-phenoxyacetyl)amino]phenyl]acetamide
2-phenoxy-N-{2-[(2-phenoxyacetyl)amino]phenyl}acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/10817043 [DBID]
BAS 01176102 [DBID]
ChemDiv1_024911 [DBID]
ZINC00993553 [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: 670.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.5±3.0 kJ/mol
    Flash Point: 359.2±30.1 °C
    Index of Refraction: 1.655
    Molar Refractivity: 107.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.26
    ACD/LogD (pH 5.5): 3.40
    ACD/BCF (pH 5.5): 228.10
    ACD/KOC (pH 5.5): 1696.49
    ACD/LogD (pH 7.4): 3.40
    ACD/BCF (pH 7.4): 228.12
    ACD/KOC (pH 7.4): 1696.59
    Polar Surface Area: 77 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 55.7±3.0 dyne/cm
    Molar Volume: 292.4±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.48E-014  (Modified Grain method)
    Subcooled liquid VP: 2.52E-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):  29.15
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35772 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.311E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -12.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5086
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1867  (months      )
   Biowin4 (Primary Survey Model) :   3.8795  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4499
   Biowin6 (MITI Non-Linear Model):   0.2005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7913
 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):  3.36E-009 Pa (2.52E-011 mm Hg)
  Log Koa (Koawin est  ): 14.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  893 
       Octanol/air (Koa) model:  198 
   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 =  58.0495 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.211 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    :  1.676E+004
      Log Koc:  4.224 

 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 = 1.254 (BCF = 17.93)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.082E+011  hours   (4.508E+009 days)
    Half-Life from Model Lake :  1.18E+012  hours   (4.917E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       0.00377         4.42         1000       
   Water     14.4            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  0.133           1.3e+004     0          
     Persistence Time: 2.35e+003 hr

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