ChemSpider 2D Image | N-Butylphthalimide | C12H13NO2

N-Butylphthalimide

  • Molecular FormulaC12H13NO2
  • Average mass203.237 Da
  • Monoisotopic mass203.094635 Da
  • ChemSpider ID66447

More details:

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

1515-72-6 [RN]
1H-Isoindole-1,3(2H)-dione, 2-butyl- [ACD/Index Name]
1-Phthalimidobutane
216-157-5 [EINECS]
2-Butyl-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-Butyl-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-Butyl-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-Butylisoindoline-1,3-dione
MFCD00039695 [MDL number]
N-Butylphthalimide
More...

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

5TH1DKT35E [DBID]
AI3-02418 [DBID]
NSC 3559 [DBID]
NSC3559 [DBID]
UNII:5TH1DKT35E [DBID]
UNII-5TH1DKT35E [DBID]
ZINC01666841 [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: 309.9±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.1±3.0 kJ/mol
Flash Point: 130.8±11.6 °C
Index of Refraction: 1.563
Molar Refractivity: 56.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 26.36
ACD/KOC (pH 5.5): 362.03
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.36
ACD/KOC (pH 7.4): 362.03
Polar Surface Area: 37 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 173.2±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-007  (Modified Grain method)
    Subcooled liquid VP: 5.72E-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):  119.5
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.723 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.25E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.297E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -5.668  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.648
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7592
   Biowin2 (Non-Linear Model)     :   0.8772
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0484  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8236  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2890
   Biowin6 (MITI Non-Linear Model):   0.1746
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1350
 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):  0.000763 Pa (5.72E-006 mm Hg)
  Log Koa (Koawin est  ): 8.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00393 
       Octanol/air (Koa) model:  0.000109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.124 
       Mackay model           :  0.239 
       Octanol/air (Koa) model:  0.00866 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.1885 E-12 cm3/molecule-sec
      Half-Life =     0.461 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.535 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.182 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  90.35
      Log Koc:  1.956 

 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 = 1.596 (BCF = 39.48)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.25E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.59E+004  hours   (662.5 days)
    Half-Life from Model Lake : 1.736E+005  hours   (7232 days)

 Removal In Wastewater Treatment:
    Total removal:               5.53  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       0.484           11.1         1000       
   Water     21.1            360          1000       
   Soil      78.1            720          1000       
   Sediment  0.339           3.24e+003    0          
     Persistence Time: 581 hr

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