ChemSpider 2D Image | 1-[2-(2-Naphthyloxy)acetoxy]-2,5-pyrrolidinedione | C16H13NO5

1-[2-(2-Naphthyloxy)acetoxy]-2,5-pyrrolidinedione

  • Molecular FormulaC16H13NO5
  • Average mass299.278 Da
  • Monoisotopic mass299.079376 Da
  • ChemSpider ID117838

More details:

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

(2-NAPHTHOXY)ACETIC ACID N-HYDROXYSUCCINIMIDE ESTER
1-[2-(2-Naphthyloxy)acetoxy]-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-[2-(2-Naphthyloxy)acetoxy]-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-[2-(2-Naphthyloxy)acetoxy]pyrrolidine-2,5-dione
1-[2-(2-Naphtyloxy)acétoxy]-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
2,5-Dioxopyrrolidin-1-yl 2-(naphthalen-2-yloxy)acetate
2,5-Pyrrolidinedione, 1-(((2-naphthalenyloxy)acetyl)oxy)-
2,5-Pyrrolidinedione, 1-[[(2-naphthalenyloxy)acetyl]oxy]-
2,5-Pyrrolidinedione, 1-[[2-(2-naphthalenyloxy)acetyl]oxy]- [ACD/Index Name]
81012-92-2 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 485.1±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 247.2±29.3 °C
Index of Refraction: 1.649
Molar Refractivity: 77.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.23
ACD/KOC (pH 5.5): 196.62
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.23
ACD/KOC (pH 7.4): 196.62
Polar Surface Area: 73 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 63.3±5.0 dyne/cm
Molar Volume: 213.4±5.0 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) =  0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.74E-011  (Modified Grain method)
    Subcooled liquid VP: 9.64E-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):  7125
       log Kow used: 0.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  484.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.88E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.278E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.28  (KowWin est)
  Log Kaw used:  -9.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.674
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7370
   Biowin2 (Non-Linear Model)     :   0.7325
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4797  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4931  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1634
   Biowin6 (MITI Non-Linear Model):   0.0453
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1321
 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):  1.29E-006 Pa (9.64E-009 mm Hg)
  Log Koa (Koawin est  ): 9.674
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33 
       Octanol/air (Koa) model:  0.00116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.0848 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.2631 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  646.6
      Log Koc:  2.811 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.729E+005  L/mol-sec
  Kb Half-Life at pH 8:       1.466  seconds
  Kb Half-Life at pH 7:      14.655  seconds

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.28 (estimated)

 Volatilization from Water:
    Henry LC:  9.88E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.025E+008  hours   (4.272E+006 days)
    Half-Life from Model Lake : 1.118E+009  hours   (4.66E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0151          1.17         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0907          8.1e+003     0          
     Persistence Time: 894 hr

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