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ChemSpider 2D Image | Butyl 1,3-dioxo-5-isoindolinecarboxylate | C13H13NO4

Butyl 1,3-dioxo-5-isoindolinecarboxylate

  • Molecular FormulaC13H13NO4
  • Average mass247.247 Da
  • Monoisotopic mass247.084457 Da
  • ChemSpider ID2353331

More details:






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

1,3-Dioxo-5-isoindolinecarboxylate de butyle [French] [ACD/IUPAC Name]
1H-Isoindole-5-carboxylic acid, 2,3-dihydro-1,3-dioxo-, butyl ester [ACD/Index Name]
butyl 1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylate
Butyl 1,3-dioxo-5-isoindolinecarboxylate [ACD/IUPAC Name]
Butyl-1,3-dioxo-5-isoindolincarboxylat [German] [ACD/IUPAC Name]
1,3-Dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid butyl ester
butyl 1,3-dioxoisoindoline-5-carboxylate

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

BAS 00293671 [DBID]
EU-0034278 [DBID]
ZINC03041976 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.561
Molar Refractivity: 63.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.88
ACD/KOC (pH 5.5): 357.21
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 24.75
ACD/KOC (pH 7.4): 341.70
Polar Surface Area: 72 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 195.0±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-010  (Modified Grain method)
    Subcooled liquid VP: 1.66E-008 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):  145.7
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  213.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.349E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -8.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9124
   Biowin2 (Non-Linear Model)     :   0.9956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0913  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9890  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4936
   Biowin6 (MITI Non-Linear Model):   0.3781
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4023
 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):  2.21E-006 Pa (1.66E-008 mm Hg)
  Log Koa (Koawin est  ): 10.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36 
       Octanol/air (Koa) model:  0.0159 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.56 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.3095 E-12 cm3/molecule-sec
      Half-Life =     1.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.450 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.87
      Log Koc:  1.503 

 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 = 1.307 (BCF = 20.27)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.978E+006  hours   (2.491E+005 days)
    Half-Life from Model Lake : 6.522E+007  hours   (2.717E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       0.17            24.9         1000       
   Water     18.8            360          1000       
   Soil      80.8            720          1000       
   Sediment  0.157           3.24e+003    0          
     Persistence Time: 717 hr




                    

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