ChemSpider 2D Image | Phthalimidoacetone | C11H9NO3

Phthalimidoacetone

  • Molecular FormulaC11H9NO3
  • Average mass203.194 Da
  • Monoisotopic mass203.058243 Da
  • ChemSpider ID205032

More details:

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

1-(N-PHTHALIMIDYL)-2-PROPANONE
1H-Isoindole-1,3(2H)-dione, 2-(2-oxopropyl)- [ACD/Index Name]
2-(2-Oxopropyl)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(2-Oxopropyl)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-(2-Oxopropyl)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
3416-57-7 [RN]
N-Acetonylphthalimide
Phthalimide, N-acetonyl-
Phthalimidoacetone
[3416-57-7] [RN]
More...

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

C4ZC7V7NJ6 [DBID]
AE-641/00649058 [DBID]
AIDS018765 [DBID]
AIDS-018765 [DBID]
NSC35996 [DBID]
ZERO/008026 [DBID]
ZINC00036650 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 341.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.5±3.0 kJ/mol
Flash Point: 157.1±15.5 °C
Index of Refraction: 1.586
Molar Refractivity: 51.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.32
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 3.67
ACD/KOC (pH 5.5): 88.23
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 3.67
ACD/KOC (pH 7.4): 88.23
Polar Surface Area: 54 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 153.8±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.74E-008  (Modified Grain method)
    Subcooled liquid VP: 3.07E-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):  3955
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5095.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.908E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -7.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.110
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6576
   Biowin2 (Non-Linear Model)     :   0.4183
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7276  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5324  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3081
   Biowin6 (MITI Non-Linear Model):   0.1711
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0089
 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):  0.000409 Pa (3.07E-006 mm Hg)
  Log Koa (Koawin est  ): 9.110
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00733 
       Octanol/air (Koa) model:  0.000316 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.209 
       Mackay model           :  0.37 
       Octanol/air (Koa) model:  0.0247 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.7233 E-12 cm3/molecule-sec
      Half-Life =     0.571 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.855 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.289 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.226 (BCF = 1.684)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.773E+006  hours   (1.155E+005 days)
    Half-Life from Model Lake : 3.025E+007  hours   (1.26E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.005           13.7         1000       
   Water     38.1            900          1000       
   Soil      61.8            1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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