ChemSpider 2D Image | 3-{[2-(3,4-Dimethoxyphenyl)ethyl]carbamoyl}-2-methylnaphtho[1,2-b]furan-5-yl acetate | C26H25NO6

3-{[2-(3,4-Dimethoxyphenyl)ethyl]carbamoyl}-2-methylnaphtho[1,2-b]furan-5-yl acetate

  • Molecular FormulaC26H25NO6
  • Average mass447.480 Da
  • Monoisotopic mass447.168182 Da
  • ChemSpider ID997272

More details:

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

3-{[2-(3,4-Dimethoxyphenyl)ethyl]carbamoyl}-2-methylnaphtho[1,2-b]furan-5-yl acetate [ACD/IUPAC Name]
3-{[2-(3,4-Dimethoxyphenyl)ethyl]carbamoyl}-2-methylnaphtho[1,2-b]furan-5-yl-acetat [German] [ACD/IUPAC Name]
Acétate de 3-{[2-(3,4-diméthoxyphényl)éthyl]carbamoyl}-2-méthylnaphto[1,2-b]furan-5-yle [French] [ACD/IUPAC Name]
Naphtho[1,2-b]furan-3-carboxamide, 5-(acetyloxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl- [ACD/Index Name]
[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-2-methylbenzo[g][1]benzofuran-5-yl] acetate
3-((3,4-dimethoxyphenethyl)carbamoyl)-2-methylnaphtho[1,2-b]furan-5-yl acetate
3-{N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}-2-methylnaphtho[1,2-b]furan-5-ylacetate
690641-21-5 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 653.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.2±3.0 kJ/mol
Flash Point: 348.8±31.5 °C
Index of Refraction: 1.620
Molar Refractivity: 126.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 539.42
ACD/KOC (pH 5.5): 3141.33
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 539.42
ACD/KOC (pH 7.4): 3141.33
Polar Surface Area: 87 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 359.9±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-014  (Modified Grain method)
    Subcooled liquid VP: 1.09E-011 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):  0.007634
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013613 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.519E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -14.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.937
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2920
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0303  (months      )
   Biowin4 (Primary Survey Model) :   3.6537  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3438
   Biowin6 (MITI Non-Linear Model):   0.0582
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6736
 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):  1.45E-009 Pa (1.09E-011 mm Hg)
  Log Koa (Koawin est  ): 18.937
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E+003 
       Octanol/air (Koa) model:  2.12E+006 
   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 =  65.2082 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.968 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.48E+005
      Log Koc:  5.170 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.306E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.143  days   
  Kb Half-Life at pH 7:      61.430  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.084 (BCF = 1212)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.385E+012  hours   (2.244E+011 days)
    Half-Life from Model Lake : 5.874E+013  hours   (2.448E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       0.000145        3.94         1000       
   Water     6.5             1.44e+003    1000       
   Soil      77.2            2.88e+003    1000       
   Sediment  16.3            1.3e+004     0          
     Persistence Time: 3.4e+003 hr

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