ChemSpider 2D Image | (2,5-Dimethoxyphenyl){4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl}methanone | C20H21NO5

(2,5-Dimethoxyphenyl){4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl}methanone

  • Molecular FormulaC20H21NO5
  • Average mass355.384 Da
  • Monoisotopic mass355.141968 Da
  • ChemSpider ID898363

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

(2,5-Dimethoxyphenyl){4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl}methanon [German] [ACD/IUPAC Name]
(2,5-Dimethoxyphenyl){4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl}methanone [ACD/IUPAC Name]
(2,5-Diméthoxyphényl){4-[(diméthylamino)méthyl]-5-hydroxy-1-benzofuran-3-yl}méthanone [French] [ACD/IUPAC Name]
Methanone, (2,5-dimethoxyphenyl)[4-[(dimethylamino)methyl]-5-hydroxy-3-benzofuranyl]- [ACD/Index Name]
(2,5-dimethoxyphenyl)(4-((dimethylamino)methyl)-5-hydroxybenzofuran-3-yl)methanone
(2,5-Dimethoxy-phenyl)-(4-dimethylaminomethyl-5-hydroxy-benzofuran-3-yl)-methanone
(2,5-dimethoxyphenyl)-[4-[(dimethylamino)methyl]-5-hydroxy-benzofuran-3-yl]methanone;hydrochloride
3-(2,5-dimethoxybenzoyl)-4-[(dimethylazaniumyl)methyl]-1-benzofuran-5-olate
3-[(2,5-dimethoxyphenyl)carbonyl]-4-[(dimethylammonio)methyl]-1-benzofuran-5-olate
337311-90-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1916/0080518 [DBID]
BAS 01530296 [DBID]
BIM-0008978.P001 [DBID]
CBMicro_009167 [DBID]
ChemDiv2_000633 [DBID]
EU-0037593 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 545.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.5±3.0 kJ/mol
Flash Point: 283.6±30.1 °C
Index of Refraction: 1.607
Molar Refractivity: 99.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 1.34
ACD/KOC (pH 5.5): 11.59
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 24.34
ACD/KOC (pH 7.4): 210.16
Polar Surface Area: 72 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 287.5±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-010  (Modified Grain method)
    Subcooled liquid VP: 9.83E-009 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):  474.6
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1239.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.77E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.202E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -14.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7596
   Biowin2 (Non-Linear Model)     :   0.6663
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0767  (months      )
   Biowin4 (Primary Survey Model) :   3.2187  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1377
   Biowin6 (MITI Non-Linear Model):   0.0192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0921
 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):  1.31E-006 Pa (9.83E-009 mm Hg)
  Log Koa (Koawin est  ): 17.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.29 
       Octanol/air (Koa) model:  2.15E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.9684 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.549 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.187E+004
      Log Koc:  4.340 

 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 = 0.868 (BCF = 7.386)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.77E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.928E+013  hours   (1.22E+012 days)
    Half-Life from Model Lake : 3.194E+014  hours   (1.331E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       2.32e-008       1.1          1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.348           1.3e+004     0          
     Persistence Time: 2.73e+003 hr




                    

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