ChemSpider 2D Image | N-[2-(3,4-Dimethoxyphenyl)ethyl]acetamide | C12H17NO3

N-[2-(3,4-Dimethoxyphenyl)ethyl]acetamide

  • Molecular FormulaC12H17NO3
  • Average mass223.268 Da
  • Monoisotopic mass223.120850 Da
  • ChemSpider ID72675

More details:

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

6275-29-2 [RN]
Acetamide, N-[2-(3,4-dimethoxyphenyl)ethyl]- [ACD/Index Name]
MFCD00179923 [MDL number]
N-(2-(3,4-DIMETHOXY-PHENYL)-ETHYL)-ACETAMIDE
N-[2-(3,4-Dimethoxyphenyl)ethyl]acetamid [German] [ACD/IUPAC Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]acetamide [ACD/IUPAC Name]
N-[2-(3,4-Diméthoxyphényl)éthyl]acétamide [French] [ACD/IUPAC Name]
Acetamide, N- (3,4-dimethoxyphenethyl)-
Acetamide, N-(2-(3,4-dimethoxyphenyl)ethyl)- (9CI)
Acetamide, N-(3,4-dimethoxyphenethyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-31511 [DBID]
CBDivE_001878 [DBID]
NSC 33790 [DBID]
NSC 34977 [DBID]
NSC33790 [DBID]
NSC34977 [DBID]
ZINC00133520 [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: 408.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 200.8±25.9 °C
Index of Refraction: 1.505
Molar Refractivity: 62.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.86
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 5.53
ACD/KOC (pH 5.5): 118.31
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 5.53
ACD/KOC (pH 7.4): 118.31
Polar Surface Area: 48 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 209.2±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-006  (Modified Grain method)
    Subcooled liquid VP: 3.08E-005 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):  3462
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1666.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.21E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.935E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -9.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1699
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4605  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8167  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5846
   Biowin6 (MITI Non-Linear Model):   0.5829
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0034
 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):  0.00411 Pa (3.08E-005 mm Hg)
  Log Koa (Koawin est  ): 10.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000731 
       Octanol/air (Koa) model:  0.0092 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0257 
       Mackay model           :  0.0552 
       Octanol/air (Koa) model:  0.424 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.3412 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.163 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0405 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  301.4
      Log Koc:  2.479 

 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 = 0.184 (BCF = 1.527)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  9.21E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.499E+007  hours   (3.958E+006 days)
    Half-Life from Model Lake : 1.036E+009  hours   (4.318E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.000119        4.32         1000       
   Water     38.8            900          1000       
   Soil      61.1            1.8e+003     1000       
   Sediment  0.0849          8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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