ChemSpider 2D Image | N-[4-(2-Amino-2-oxoethoxy)phenyl]-2-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]acetamide | C20H22N2O5

N-[4-(2-Amino-2-oxoethoxy)phenyl]-2-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]acetamide

  • Molecular FormulaC20H22N2O5
  • Average mass370.399 Da
  • Monoisotopic mass370.152863 Da
  • ChemSpider ID1239791

More details:






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

Acetamide, N-[4-(2-amino-2-oxoethoxy)phenyl]-2-[(2,3-dihydro-2,2-dimethyl-7-benzofuranyl)oxy]- [ACD/Index Name]
N-[4-(2-Amino-2-oxoethoxy)phenyl]-2-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]acetamid [German] [ACD/IUPAC Name]
N-[4-(2-Amino-2-oxoethoxy)phenyl]-2-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]acetamide [ACD/IUPAC Name]
N-[4-(2-Amino-2-oxoéthoxy)phényl]-2-[(2,2-diméthyl-2,3-dihydro-1-benzofuran-7-yl)oxy]acétamide [French] [ACD/IUPAC Name]
2-(2,2-dimethyl(2,3-dihydrobenzo[2,3-b]furan-7-yloxy))-N-[4-(carbamoylmethoxy)phenyl]acetamide
2-(4-{2-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]acetamido}phenoxy)acetamide
2-[4-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]phenoxy]acetamide
696610-64-7 [RN]
c20h22n2o5
MFCD05854608

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

A3579/0151919 [DBID]
BAS 14051165 [DBID]
ZINC01425428 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 663.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.5±3.0 kJ/mol
Flash Point: 354.8±31.5 °C
Index of Refraction: 1.605
Molar Refractivity: 100.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.13
ACD/KOC (pH 5.5): 369.50
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.13
ACD/KOC (pH 7.4): 369.51
Polar Surface Area: 100 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 290.8±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-013  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  19.33
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.009 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.67E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.791E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -13.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2580
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8109  (months      )
   Biowin4 (Primary Survey Model) :   3.7336  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6182
   Biowin6 (MITI Non-Linear Model):   0.3978
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9968
 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):  1.39E-008 Pa (1.04E-010 mm Hg)
  Log Koa (Koawin est  ): 16.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  216 
       Octanol/air (Koa) model:  3.83E+003 
   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 =  71.0605 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.806 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    :  5690
      Log Koc:  3.755 

 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 = 1.448 (BCF = 28.03)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  9.67E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.165E+012  hours   (4.855E+010 days)
    Half-Life from Model Lake : 1.271E+013  hours   (5.297E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       7.64e-005       3.61         1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.185           1.3e+004     0          
     Persistence Time: 2.57e+003 hr




                    

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