ChemSpider 2D Image | 2,2'-[1,2-Phenylenebis(oxy)]diacetamide | C10H12N2O4

2,2'-[1,2-Phenylenebis(oxy)]diacetamide

  • Molecular FormulaC10H12N2O4
  • Average mass224.213 Da
  • Monoisotopic mass224.079712 Da
  • ChemSpider ID609626

More details:






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

2,2'-[1,2-Phenylenbis(oxy)]diacetamid [German] [ACD/IUPAC Name]
2,2'-[1,2-Phenylenebis(oxy)]diacetamide [ACD/IUPAC Name]
2,2'-[1,2-Phénylènebis(oxy)]diacétamide [French] [ACD/IUPAC Name]
Acetamide, 2,2'-[1,2-phenylenebis(oxy)]bis- [ACD/Index Name]
2-(2-Carbamoylmethoxy-phenoxy)-acetamide
2,2'-(1,2-phenylenebis(oxy))diacetamide
2-[2-(2-amino-2-oxoethoxy)phenoxy]acetamide
2-[2-(carbamoylmethoxy)phenoxy]acetamide
2-Carbamoylmethoxyphenoxyacetamide
82002-59-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_005987 [DBID]
Enamine_001065 [DBID]
ZINC00078386 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 537.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 321.5±23.7 °C
Index of Refraction: 1.565
Molar Refractivity: 56.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.79
ACD/LogD (pH 5.5): -0.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.57
ACD/LogD (pH 7.4): -0.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.57
Polar Surface Area: 105 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 172.0±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) =  -1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.86E-009  (Modified Grain method)
    Subcooled liquid VP: 3.35E-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):  2.398e+004
       log Kow used: -1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7983e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.210E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.38  (KowWin est)
  Log Kaw used:  -11.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3249
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4790  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0893  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8205
   Biowin6 (MITI Non-Linear Model):   0.8593
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2734
 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):  4.47E-005 Pa (3.35E-007 mm Hg)
  Log Koa (Koawin est  ): 10.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0672 
       Octanol/air (Koa) model:  0.00726 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.708 
       Mackay model           :  0.843 
       Octanol/air (Koa) model:  0.367 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.1473 E-12 cm3/molecule-sec
      Half-Life =     0.343 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.121 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.776 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  56.47
      Log Koc:  1.752 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.541E+010  hours   (1.059E+009 days)
    Half-Life from Model Lake : 2.772E+011  hours   (1.155E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.13e-006       8.24         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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