ChemSpider 2D Image | N-(3,5-Dimethoxyphenyl)acetamide | C10H13NO3

N-(3,5-Dimethoxyphenyl)acetamide

  • Molecular FormulaC10H13NO3
  • Average mass195.215 Da
  • Monoisotopic mass195.089539 Da
  • ChemSpider ID611927

More details:

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

79257-61-7 [RN]
Acetamide, N-(3,5-dimethoxyphenyl)- [ACD/Index Name]
MFCD00541138 [MDL number]
N-(3,5-Dimethoxyphenyl)acetamid [German] [ACD/IUPAC Name]
N-(3,5-Dimethoxyphenyl)acetamide [ACD/IUPAC Name]
N-(3,5-Diméthoxyphényl)acétamide [French] [ACD/IUPAC Name]
[79257-61-7] [RN]
N-(3,5-Dimethoxy-phenyl)-acetamide

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

Maybridge1_006744 [DBID]
ZINC00083715 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 375.7±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.3±3.0 kJ/mol
    Flash Point: 181.0±25.1 °C
    Index of Refraction: 1.545
    Molar Refractivity: 53.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.30
    ACD/LogD (pH 5.5): 1.30
    ACD/BCF (pH 5.5): 5.74
    ACD/KOC (pH 5.5): 121.50
    ACD/LogD (pH 7.4): 1.30
    ACD/BCF (pH 7.4): 5.74
    ACD/KOC (pH 7.4): 121.50
    Polar Surface Area: 48 Å2
    Polarizability: 21.4±0.5 10-24cm3
    Surface Tension: 38.4±3.0 dyne/cm
    Molar Volume: 170.5±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000111 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):  3873
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2380.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.632E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -9.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.314
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1286
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5973  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9258  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6743
   Biowin6 (MITI Non-Linear Model):   0.6984
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0992
 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):  0.0148 Pa (0.000111 mm Hg)
  Log Koa (Koawin est  ): 10.314
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000203 
       Octanol/air (Koa) model:  0.00506 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00727 
       Mackay model           :  0.016 
       Octanol/air (Koa) model:  0.288 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.7612 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.31
      Log Koc:  1.286 

 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 = 0.271 (BCF = 1.868)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.787E+007  hours   (1.578E+006 days)
    Half-Life from Model Lake : 4.132E+008  hours   (1.721E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.000266        1.27         1000       
   Water     37.2            900          1000       
   Soil      62.8            1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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