ChemSpider 2D Image | ISOPROPYLPHTHALIMIDE | C11H11NO2

ISOPROPYLPHTHALIMIDE

  • Molecular FormulaC11H11NO2
  • Average mass189.210 Da
  • Monoisotopic mass189.078979 Da
  • ChemSpider ID60857

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-(1-methylethyl)- [ACD/Index Name]
2-(propan-2-yl)-2,3-dihydro-1H-isoindole-1,3-dione
206-150-5 [EINECS]
2-Isopropyl-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-Isopropyl-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-Isopropyl-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-Isopropylisoindoline-1,3-dione
304-17-6 [RN]
ISOPROPYLPHTHALIMIDE
MFCD00014582 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1J1MM83329 [DBID]
AI3-01396 [DBID]
AIDS167139 [DBID]
AIDS-167139 [DBID]
BRN 0148021 [DBID]
NSC 406141 [DBID]
NSC406141 [DBID]
UNII:1J1MM83329 [DBID]
UNII-1J1MM83329 [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: 287.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.6±3.0 kJ/mol
Flash Point: 121.1±11.1 °C
Index of Refraction: 1.580
Molar Refractivity: 51.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.72
ACD/KOC (pH 5.5): 304.76
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.72
ACD/KOC (pH 7.4): 304.76
Polar Surface Area: 37 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 154.7±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.8E-007  (Modified Grain method)
    Subcooled liquid VP: 1.62E-005 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):  427.3
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  202.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.96E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.545E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -5.791  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6575
   Biowin2 (Non-Linear Model)     :   0.5798
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7810  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5747  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1322
   Biowin6 (MITI Non-Linear Model):   0.0747
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1294
 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):  0.00216 Pa (1.62E-005 mm Hg)
  Log Koa (Koawin est  ): 8.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00139 
       Octanol/air (Koa) model:  3.99E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0478 
       Mackay model           :  0.1 
       Octanol/air (Koa) model:  0.00318 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.0378 E-12 cm3/molecule-sec
      Half-Life =     0.445 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.340 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0739 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.92
      Log Koc:  1.622 

 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 = 1.162 (BCF = 14.51)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.96E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.034E+004  hours   (847.5 days)
    Half-Life from Model Lake :  2.22E+005  hours   (9250 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       0.421           10.7         1000       
   Water     22.8            360          1000       
   Soil      76.7            720          1000       
   Sediment  0.14            3.24e+003    0          
     Persistence Time: 581 hr

Click to predict properties on the Chemicalize site


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