ChemSpider 2D Image | MFCD00596342 | C21H21NO5

MFCD00596342

  • Molecular FormulaC21H21NO5
  • Average mass367.395 Da
  • Monoisotopic mass367.141968 Da
  • ChemSpider ID1549949

More details:

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

1H-Isoindole-5-carboxylic acid, 2,3-dihydro-2-(4-methoxyphenyl)-1,3-dioxo-, pentyl ester [ACD/Index Name]
2-(4-Méthoxyphényl)-1,3-dioxo-5-isoindolinecarboxylate de pentyle [French] [ACD/IUPAC Name]
MFCD00596342
Pentyl 2-(4-methoxyphenyl)-1,3-dioxo-5-isoindolinecarboxylate [ACD/IUPAC Name]
Pentyl 2-(4-methoxyphenyl)-1,3-dioxoisoindoline-5-carboxylate
Pentyl-2-(4-methoxyphenyl)-1,3-dioxo-5-isoindolincarboxylat [German] [ACD/IUPAC Name]
2-(4-MEO-PH)-1,3-DIOXO-2,3-DIHYDRO-1H-ISOINDOLE-5-CARBOXYLIC ACID PENTYL ESTER
2-(4-Methoxy-phenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid pentyl ester
312916-15-7 [RN]
CALUPDFONGNRKO-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/09123023 [DBID]
BAS 00315782 [DBID]
ZINC02485685 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 543.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.2±3.0 kJ/mol
    Flash Point: 282.4±32.9 °C
    Index of Refraction: 1.587
    Molar Refractivity: 99.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.42
    ACD/LogD (pH 5.5): 4.45
    ACD/BCF (pH 5.5): 1407.12
    ACD/KOC (pH 5.5): 6239.84
    ACD/LogD (pH 7.4): 4.45
    ACD/BCF (pH 7.4): 1407.12
    ACD/KOC (pH 7.4): 6239.84
    Polar Surface Area: 73 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 294.7±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-012  (Modified Grain method)
    Subcooled liquid VP: 6.4E-010 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):  2.325
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.036067 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.23E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.884E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -8.594  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9872
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7677  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8928  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4141
   Biowin6 (MITI Non-Linear Model):   0.1526
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1450
 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):  8.53E-008 Pa (6.4E-010 mm Hg)
  Log Koa (Koawin est  ): 12.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35.2 
       Octanol/air (Koa) model:  0.748 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.3013 E-12 cm3/molecule-sec
      Half-Life =     0.584 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.013 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    :  275.2
      Log Koc:  2.440 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.924E-001  L/mol-sec
  Kb Half-Life at pH 8:       8.083  days   
  Kb Half-Life at pH 7:      80.832  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.294 (BCF = 196.6)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  6.23E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.801E+007  hours   (7.506E+005 days)
    Half-Life from Model Lake : 1.965E+008  hours   (8.188E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       0.506           14           1000       
   Water     19.2            360          1000       
   Soil      78.3            720          1000       
   Sediment  1.93            3.24e+003    0          
     Persistence Time: 617 hr

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