ChemSpider 2D Image | 4-({[5-(1-Naphthylamino)-5-oxopentanoyl]oxy}acetyl)phenyl 2-furoate | C28H23NO7

4-({[5-(1-Naphthylamino)-5-oxopentanoyl]oxy}acetyl)phenyl 2-furoate

  • Molecular FormulaC28H23NO7
  • Average mass485.485 Da
  • Monoisotopic mass485.147461 Da
  • ChemSpider ID2935865

More details:






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

2-Furancarboxylic acid, 4-[2-[[5-(1-naphthalenylamino)-1,5-dioxopentyl]oxy]acetyl]phenyl ester [ACD/Index Name]
2-Furoate de 4-(2-{[5-(1-naphtylamino)-5-oxopentanoyl]oxy}acétyl)phényle [French] [ACD/IUPAC Name]
4-({[5-(1-Naphthylamino)-5-oxopentanoyl]oxy}acetyl)phenyl 2-furoate [ACD/IUPAC Name]
4-({[5-(1-Naphthylamino)-5-oxopentanoyl]oxy}acetyl)phenyl-2-furoat [German] [ACD/IUPAC Name]
4-({[5-(naphthalen-1-ylamino)-5-oxopentanoyl]oxy}acetyl)phenyl furan-2-carboxylate
4-(2-{[5-(1-naphthylamino)-5-oxopentanoyl]oxy}acetyl)phenyl 2-furoate
4-[2-({4-[(NAPHTHALEN-1-YL)CARBAMOYL]BUTANOYL}OXY)ACETYL]PHENYL FURAN-2-CARBOXYLATE
Furan-2-carboxylic acid 4-{2-[4-(naphthalen-1-ylcarbamoyl)-butyryloxy]-acetyl}-phenyl ester

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

Density: 1.3±0.1 g/cm3
Boiling Point: 734.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.2±3.0 kJ/mol
Flash Point: 398.2±31.5 °C
Index of Refraction: 1.637
Molar Refractivity: 132.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1691.61
ACD/KOC (pH 5.5): 7118.91
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1691.62
ACD/KOC (pH 7.4): 7118.98
Polar Surface Area: 112 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 56.7±3.0 dyne/cm
Molar Volume: 368.3±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08E-015  (Modified Grain method)
    Subcooled liquid VP: 3.01E-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):  0.491
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33209 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.67E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.308E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -15.635  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0818
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3300  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7884  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5123
   Biowin6 (MITI Non-Linear Model):   0.1857
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0120
 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):  4.01E-010 Pa (3.01E-012 mm Hg)
  Log Koa (Koawin est  ): 19.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.48E+003 
       Octanol/air (Koa) model:  6.84E+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 = 183.1194 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.701 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.766E+005
      Log Koc:  5.247 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.172E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.551  days   
  Kb Half-Life at pH 7:      15.510  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.396 (BCF = 24.91)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  5.67E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.275E+014  hours   (9.48E+012 days)
    Half-Life from Model Lake : 2.482E+015  hours   (1.034E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       2.51e-005       1.4          1000       
   Water     11.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.69            8.1e+003     0          
     Persistence Time: 1.87e+003 hr




                    

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