ChemSpider 2D Image | N-(3,4-Dimethoxybenzyl)-2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamide | C22H23NO6

N-(3,4-Dimethoxybenzyl)-2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamide

  • Molecular FormulaC22H23NO6
  • Average mass397.421 Da
  • Monoisotopic mass397.152527 Da
  • ChemSpider ID4851208

More details:






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

2H-1-Benzopyran-3-acetamide, N-[(3,4-dimethoxyphenyl)methyl]-5-hydroxy-4,7-dimethyl-2-oxo- [ACD/Index Name]
N-(3,4-Dimethoxybenzyl)-2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamid [German] [ACD/IUPAC Name]
N-(3,4-Dimethoxybenzyl)-2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamide [ACD/IUPAC Name]
N-(3,4-Diméthoxybenzyl)-2-(5-hydroxy-4,7-diméthyl-2-oxo-2H-chromén-3-yl)acétamide [French] [ACD/IUPAC Name]
853897-21-9 [RN]
N-[(3,4-dimethoxyphenyl)methyl]-2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetamide

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

ZINC04089458 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 659.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.5±3.0 kJ/mol
Flash Point: 352.5±31.5 °C
Index of Refraction: 1.589
Molar Refractivity: 106.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 140.14
ACD/KOC (pH 5.5): 1193.72
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 79.30
ACD/KOC (pH 7.4): 675.47
Polar Surface Area: 94 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 316.5±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.28E-015  (Modified Grain method)
    Subcooled liquid VP: 1.95E-012 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):  88.75
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66.639 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.522E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -17.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3770
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2722  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8341  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5323
   Biowin6 (MITI Non-Linear Model):   0.2296
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1922
 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):  2.6E-010 Pa (1.95E-012 mm Hg)
  Log Koa (Koawin est  ): 19.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E+004 
       Octanol/air (Koa) model:  1.03E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 181.1828 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.708 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.806E+004
      Log Koc:  4.448 

 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 = 1.224 (BCF = 16.75)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.309E+015  hours   (2.629E+014 days)
    Half-Life from Model Lake : 6.883E+016  hours   (2.868E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       1.3e-006        0.254        1000       
   Water     16              900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  0.131           8.1e+003     0          
     Persistence Time: 1.65e+003 hr




                    

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