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ChemSpider 2D Image | N-(1,3-Benzodioxol-5-yl)-2-(4-methoxyphenoxy)acetamide | C16H15NO5

N-(1,3-Benzodioxol-5-yl)-2-(4-methoxyphenoxy)acetamide

  • Molecular FormulaC16H15NO5
  • Average mass301.294 Da
  • Monoisotopic mass301.095032 Da
  • ChemSpider ID729842

More details:






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

Acetamide, N-1,3-benzodioxol-5-yl-2-(4-methoxyphenoxy)- [ACD/Index Name]
N-(1,3-Benzodioxol-5-yl)-2-(4-methoxyphenoxy)acetamid [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-yl)-2-(4-methoxyphenoxy)acetamide [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-yl)-2-(4-méthoxyphénoxy)acétamide [French] [ACD/IUPAC Name]
351898-98-1 [RN]
5689-70-3 [RN]
AAQHUPAEJMTLMW-UHFFFAOYSA-N
AC1LHC10
AGN-PC-0JWRSH
N-1,3-benzodioxol-5-yl-2-(4-methoxyphenoxy)acetamide
More...

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

AN-652/11902779 [DBID]
BAS 02970839 [DBID]
BIM-0012893.P001 [DBID]
CBMicro_012890 [DBID]
ZINC00362155 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 529.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 274.1±30.1 °C
Index of Refraction: 1.622
Molar Refractivity: 79.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 57.10
ACD/KOC (pH 5.5): 629.54
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 57.10
ACD/KOC (pH 7.4): 629.54
Polar Surface Area: 66 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 54.8±3.0 dyne/cm
Molar Volume: 226.1±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-009  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  35
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6885 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.243E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -12.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3419
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2466  (months      )
   Biowin4 (Primary Survey Model) :   3.9269  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8504
   Biowin6 (MITI Non-Linear Model):   0.8221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1387
 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):  1.83E-005 Pa (1.37E-007 mm Hg)
  Log Koa (Koawin est  ): 15.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.164 
       Octanol/air (Koa) model:  432 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.856 
       Mackay model           :  0.929 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.3430 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.889 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.893 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2887
      Log Koc:  3.460 

 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 = 1.588 (BCF = 38.72)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.818E+010  hours   (3.257E+009 days)
    Half-Life from Model Lake : 8.528E+011  hours   (3.553E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       6.33e-007       1.78         1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.253           1.3e+004     0          
     Persistence Time: 2.67e+003 hr




                    

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