ChemSpider 2D Image | N-carbethoxyphthalimide | C11H9NO4

N-carbethoxyphthalimide

  • Molecular FormulaC11H9NO4
  • Average mass219.193 Da
  • Monoisotopic mass219.053162 Da
  • ChemSpider ID28929

More details:

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

N-carbethoxyphthalimide
1,3-Dioxo-1,3-dihydro-2H-isoindole-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
1,3-Dioxo-1,3-dihydro-isoindole-2-c; arboxylic acid ethyl ester
1,3-Dioxo-1,3-dihydro-isoindole-2-carboxylic acid ethyl ester
22509-74-6 [RN]
245-048-5 [EINECS]
2H-Isoindole-2-carboxylic acid, 1,3-dihydro-1,3-dioxo-, ethyl ester [ACD/Index Name]
Ethyl 1,3-dioxo-1,3-dihydro-2H-isoindole-2-carboxylate [ACD/IUPAC Name]
Ethyl 1,3-dioxo-2-isoindolinecarboxylate
Ethyl phthalimide-N-carboxylate
More...

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

AI3-52139 [DBID]
BRN 0196340 [DBID]
C5459_ALDRICH [DBID]
CCRIS 4693 [DBID]
Nefkens' Reagent 12352100 [DBID]
NSC 76576 [DBID]
NSC76576 [DBID]
ZINC00155869 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 353.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.9±3.0 kJ/mol
Flash Point: 167.8±23.2 °C
Index of Refraction: 1.595
Molar Refractivity: 53.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.93
ACD/KOC (pH 5.5): 179.91
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.93
ACD/KOC (pH 7.4): 179.91
Polar Surface Area: 64 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 156.7±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-007  (Modified Grain method)
    MP  (exp database):  90-92 deg C
    Subcooled liquid VP: 1.03E-006 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):  358.1
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.048 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.973E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -8.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6432
   Biowin2 (Non-Linear Model)     :   0.4740
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7148  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5315  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1427
   Biowin6 (MITI Non-Linear Model):   0.0535
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4008
 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):  0.000137 Pa (1.03E-006 mm Hg)
  Log Koa (Koawin est  ): 10.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0218 
       Octanol/air (Koa) model:  0.00822 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.441 
       Mackay model           :  0.636 
       Octanol/air (Koa) model:  0.397 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.0997 E-12 cm3/molecule-sec
      Half-Life =     1.321 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.847 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.539 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.78
      Log Koc:  1.274 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.689E-014  L/mol-sec
  Kb Half-Life at pH 8: 1.300E+012  years  
  Kb Half-Life at pH 7: 1.300E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.092 (BCF = 12.35)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.557E+006  hours   (2.315E+005 days)
    Half-Life from Model Lake : 6.062E+007  hours   (2.526E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       0.00148         31.7         1000       
   Water     17.9            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 1.58e+003 hr

Click to predict properties on the Chemicalize site


Advertisement