ChemSpider 2D Image | N-(3-Acetylphenyl)-3,4-dimethoxybenzamide | C17H17NO4

N-(3-Acetylphenyl)-3,4-dimethoxybenzamide

  • Molecular FormulaC17H17NO4
  • Average mass299.321 Da
  • Monoisotopic mass299.115753 Da
  • ChemSpider ID1622375

More details:

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

Benzamide, N-(3-acetylphenyl)-3,4-dimethoxy- [ACD/Index Name]
N-(3-Acetylphenyl)-3,4-dimethoxybenzamid [German] [ACD/IUPAC Name]
N-(3-Acetylphenyl)-3,4-dimethoxybenzamide [ACD/IUPAC Name]
N-(3-Acétylphényl)-3,4-diméthoxybenzamide [French] [ACD/IUPAC Name]
[5557-22-2] [RN]
325472-48-8 [RN]
5557-22-2 [RN]
AC1M2HAK
AC1Q46L4
AGN-PC-0KCZOB
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11368547 [DBID]
BAS 00540167 [DBID]
MFCD00848960 [DBID]
MLS000106689 [DBID]
SMR000111066 [DBID]
ZINC02779974 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 405.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.7±3.0 kJ/mol
    Flash Point: 198.9±28.7 °C
    Index of Refraction: 1.595
    Molar Refractivity: 84.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.54
    ACD/LogD (pH 5.5): 2.26
    ACD/BCF (pH 5.5): 30.85
    ACD/KOC (pH 5.5): 405.16
    ACD/LogD (pH 7.4): 2.26
    ACD/BCF (pH 7.4): 30.85
    ACD/KOC (pH 7.4): 405.16
    Polar Surface Area: 65 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 247.8±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-009  (Modified Grain method)
    Subcooled liquid VP: 1.42E-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):  230.8
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.665 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.78E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.515E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -12.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0858
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3448  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7533  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5152
   Biowin6 (MITI Non-Linear Model):   0.2991
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6744
 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):  1.89E-005 Pa (1.42E-007 mm Hg)
  Log Koa (Koawin est  ): 14.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.158 
       Octanol/air (Koa) model:  82.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.851 
       Mackay model           :  0.927 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.9514 E-12 cm3/molecule-sec
      Half-Life =     0.447 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.359 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.889 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.43
      Log Koc:  1.720 

 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 = 0.020 (BCF = 1.046)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  7.78E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.302E+011  hours   (5.425E+009 days)
    Half-Life from Model Lake :  1.42E+012  hours   (5.918E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       6.83e-007       10.7         1000       
   Water     22.5            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  0.09            8.1e+003     0          
     Persistence Time: 1.44e+003 hr

    Click to predict properties on the Chemicalize site


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