ChemSpider 2D Image | Phthalimidopropiophenone | C17H13NO3

Phthalimidopropiophenone

  • Molecular FormulaC17H13NO3
  • Average mass279.290 Da
  • Monoisotopic mass279.089539 Da
  • ChemSpider ID453286

More details:






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

19437-20-8 [RN]
1H-Isoindole-1,3(2H)-dione, 2-(1-methyl-2-oxo-2-phenylethyl)- [ACD/Index Name]
2-(1-methyl-2-oxo-2-phenylethyl)-1h-isoindole-1,3(2h)-dione
2-(1-Oxo-1-phenyl-2-propanyl)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(1-Oxo-1-phenyl-2-propanyl)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-(1-Oxo-1-phényl-2-propanyl)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(1-Oxo-1-phenylpropan-2-yl)-1H-isoindole-1,3(2H)-dione
2-Phthalimidopropiophenone
A-Phthalimidopropiophenone
Phthalimidopropiophenone [Wiki]
More...

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

MFCD00060520 [DBID]
AQ-911/41003963 [DBID]
MLS000697996 [DBID]
SMR000230283 [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: 447.2±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.5±3.0 kJ/mol
Flash Point: 204.4±16.4 °C
Index of Refraction: 1.633
Molar Refractivity: 76.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 136.91
ACD/KOC (pH 5.5): 1177.25
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 136.91
ACD/KOC (pH 7.4): 1177.25
Polar Surface Area: 54 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 214.1±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.99E-010  (Modified Grain method)
    Subcooled liquid VP: 3.7E-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):  15.66
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.92E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.364E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -8.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7495
   Biowin2 (Non-Linear Model)     :   0.5960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5815  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4274  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0227
   Biowin6 (MITI Non-Linear Model):   0.0241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4419
 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):  4.93E-006 Pa (3.7E-008 mm Hg)
  Log Koa (Koawin est  ): 12.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.608 
       Octanol/air (Koa) model:  0.257 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  0.954 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.0226 E-12 cm3/molecule-sec
      Half-Life =     0.445 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.343 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  168.5
      Log Koc:  2.227 

 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 = 1.178 (BCF = 15.05)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.235E+007  hours   (5.148E+005 days)
    Half-Life from Model Lake : 1.348E+008  hours   (5.616E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       0.0186          10.7         1000       
   Water     11.8            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.921           8.1e+003     0          
     Persistence Time: 1.78e+003 hr




                    

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