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ChemSpider 2D Image | N-(3,4,5-Trimethoxyphenyl)acetamide | C11H15NO4

N-(3,4,5-Trimethoxyphenyl)acetamide

  • Molecular FormulaC11H15NO4
  • Average mass225.241 Da
  • Monoisotopic mass225.100113 Da
  • ChemSpider ID172693

More details:

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

4304-24-9 [RN]
Acetamide, N-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
N-(3,4,5-Trimethoxyphenyl)acetamid [German] [ACD/IUPAC Name]
N-(3,4,5-Trimethoxyphenyl)acetamide [ACD/IUPAC Name]
N-(3,4,5-Triméthoxyphényl)acétamide [French] [ACD/IUPAC Name]
3',4',5'-Trimethoxyacetanilide
4-13-00-02908 [Beilstein]
53365-89-2 [RN]
5-Acetamido-1,2,3-trimethoxybenzene
Acetanilide, 3',4',5'-trimethoxy-
More...

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

A2249/0094690 [DBID]
BRN 2853730 [DBID]
TimTec1_002677 [DBID]
ZINC00127611 [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: 380.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.8±3.0 kJ/mol
Flash Point: 183.8±27.9 °C
Index of Refraction: 1.535
Molar Refractivity: 60.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.13
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 5.00
ACD/KOC (pH 5.5): 110.09
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 5.00
ACD/KOC (pH 7.4): 110.09
Polar Surface Area: 57 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 194.5±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) =  0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-006  (Modified Grain method)
    Subcooled liquid VP: 3.01E-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):  9712
       log Kow used: 0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1292.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.012E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (KowWin est)
  Log Kaw used:  -10.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2462
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4728  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9596  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7724
   Biowin6 (MITI Non-Linear Model):   0.7676
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2931
 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):  0.00401 Pa (3.01E-005 mm Hg)
  Log Koa (Koawin est  ): 10.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000748 
       Octanol/air (Koa) model:  0.0191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0263 
       Mackay model           :  0.0564 
       Octanol/air (Koa) model:  0.604 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.5908 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0414 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.97
      Log Koc:  1.799 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.865E+008  hours   (2.86E+007 days)
    Half-Life from Model Lake : 7.489E+009  hours   (3.12E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.79e-005       1.27         1000       
   Water     43.8            900          1000       
   Soil      56.1            1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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