ChemSpider 2D Image | 4-nitrophenyl phthalimidoacetate | C16H10N2O6

4-nitrophenyl phthalimidoacetate

  • Molecular FormulaC16H10N2O6
  • Average mass326.260 Da
  • Monoisotopic mass326.053894 Da
  • ChemSpider ID687583

More details:

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

(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)acétate de 4-nitrophényle [French] [ACD/IUPAC Name]
(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-acetic acid 4-nitro-phenyl ester
2H-Isoindole-2-acetic acid, 1,3-dihydro-1,3-dioxo-, 4-nitrophenyl ester [ACD/Index Name]
4-Nitrophenyl (1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetate [ACD/IUPAC Name]
4-nitrophenyl phthalimidoacetate
4-Nitrophenyl-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetat [German] [ACD/IUPAC Name]
(4-nitrophenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
[21313-49-5] [RN]
21313-49-5 [RN]
4-NITROPHENYL 2-(1,3-DIOXOISOINDOL-2-YL)ACETATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00437554 [DBID]
CBDivE_009698 [DBID]
ZINC00283497 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 530.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 274.8±25.9 °C
Index of Refraction: 1.655
Molar Refractivity: 79.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.19
ACD/KOC (pH 5.5): 498.31
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 41.19
ACD/KOC (pH 7.4): 498.31
Polar Surface Area: 110 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 68.5±3.0 dyne/cm
Molar Volume: 217.5±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.03E-012  (Modified Grain method)
    Subcooled liquid VP: 1.5E-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):  58.16
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.752 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.927E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -10.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4614
   Biowin2 (Non-Linear Model)     :   0.4867
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4488  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4976  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0128
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0564
 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):  2E-007 Pa (1.5E-009 mm Hg)
  Log Koa (Koawin est  ): 12.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15 
       Octanol/air (Koa) model:  0.462 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.1876 E-12 cm3/molecule-sec
      Half-Life =     0.622 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.468 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  180.7
      Log Koc:  2.257 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.857E+001  L/mol-sec
  Kb Half-Life at pH 8:       3.287  hours  
  Kb Half-Life at pH 7:       1.370  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.905 (BCF = 8.029)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.779E+008  hours   (2.825E+007 days)
    Half-Life from Model Lake : 7.395E+009  hours   (3.081E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       0.013           14.9         1000       
   Water     21.8            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  0.0926          8.1e+003     0          
     Persistence Time: 1.44e+003 hr

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