ChemSpider 2D Image | 2-[(2-Methoxyphenyl)amino]-2-oxoethyl 2-(3-methoxypropyl)-1,3-dioxo-5-isoindolinecarboxylate | C22H22N2O7

2-[(2-Methoxyphenyl)amino]-2-oxoethyl 2-(3-methoxypropyl)-1,3-dioxo-5-isoindolinecarboxylate

  • Molecular FormulaC22H22N2O7
  • Average mass426.419 Da
  • Monoisotopic mass426.142700 Da
  • ChemSpider ID1281846

More details:

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

1H-Isoindole-5-carboxylic acid, 2,3-dihydro-2-(3-methoxypropyl)-1,3-dioxo-, 2-[(2-methoxyphenyl)amino]-2-oxoethyl ester [ACD/Index Name]
2-(3-Méthoxypropyl)-1,3-dioxo-5-isoindolinecarboxylate de 2-[(2-méthoxyphényl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
2-[(2-Methoxyphenyl)amino]-2-oxoethyl 2-(3-methoxypropyl)-1,3-dioxo-5-isoindolinecarboxylate [ACD/IUPAC Name]
2-[(2-Methoxyphenyl)amino]-2-oxoethyl 2-(3-methoxypropyl)-1,3-dioxoisoindoline-5-carboxylate
2-[(2-Methoxyphenyl)amino]-2-oxoethyl-2-(3-methoxypropyl)-1,3-dioxo-5-isoindolincarboxylat [German] [ACD/IUPAC Name]
[N-(2-methoxyphenyl)carbamoyl]methyl 2-(3-methoxypropyl)-1,3-dioxobenzo[c]azoline-5-carboxylate
2-((2-methoxyphenyl)amino)-2-oxoethyl 2-(3-methoxypropyl)-1,3-dioxoisoindoline-5-carboxylate
2-(3-Methoxy-propyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid (2-methoxy-phenylcarbamoyl)-methyl ester
2-[(2-methoxyphenyl)amino]-2-oxoethyl 2-(3-methoxypropyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 655.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.6±3.0 kJ/mol
Flash Point: 350.4±31.5 °C
Index of Refraction: 1.608
Molar Refractivity: 110.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 27.49
ACD/KOC (pH 5.5): 373.09
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 27.50
ACD/KOC (pH 7.4): 373.10
Polar Surface Area: 111 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 57.9±3.0 dyne/cm
Molar Volume: 318.9±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.05E-016  (Modified Grain method)
    Subcooled liquid VP: 4.54E-013 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):  55.63
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.506 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.085E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -17.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.217
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7134
   Biowin2 (Non-Linear Model)     :   0.9271
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2760  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7343  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3666
   Biowin6 (MITI Non-Linear Model):   0.0666
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3624
 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):  6.05E-011 Pa (4.54E-013 mm Hg)
  Log Koa (Koawin est  ): 19.217
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.96E+004 
       Octanol/air (Koa) model:  4.05E+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 =  45.0102 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.852 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    :  17.66
      Log Koc:  1.247 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.875E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.791  days   
  Kb Half-Life at pH 7:      27.905  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.721 (BCF = 5.262)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.151E+016  hours   (4.798E+014 days)
    Half-Life from Model Lake : 1.256E+017  hours   (5.234E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       4.68e-006       5.7          1000       
   Water     25.9            900          1000       
   Soil      74              1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.35e+003 hr

Click to predict properties on the Chemicalize site


Advertisement