ChemSpider 2D Image | N-BENZYLOXYPHTHALIMIDE | C15H11NO3

N-BENZYLOXYPHTHALIMIDE

  • Molecular FormulaC15H11NO3
  • Average mass253.253 Da
  • Monoisotopic mass253.073898 Da
  • ChemSpider ID223827

More details:

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

16653-19-3 [RN]
1H-Isoindole-1,3(2H)-dione, 2-(phenylmethoxy)- [ACD/Index Name]
2-(Benzyloxy)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(Benzyloxy)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-(Benzyloxy)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(Benzyloxy)isoindoline-1,3-dione
2-(Phenylmethoxy)-1H-isoindole-1,3(2H)-dione
MFCD00023043 [MDL number]
N-BENZYLOXYPHTHALIMIDE
1H-Isoindole-1,3(2H)-dione,2-(phenylmethoxy)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000058758 [DBID]
NSC80685 [DBID]
SDCCGMLS-0007560.P002 [DBID]
SMR000069024 [DBID]
ZINC00128884 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 412.5±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.5±3.0 kJ/mol
    Flash Point: 203.3±26.8 °C
    Index of Refraction: 1.661
    Molar Refractivity: 69.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.78
    ACD/LogD (pH 5.5): 2.82
    ACD/BCF (pH 5.5): 82.16
    ACD/KOC (pH 5.5): 816.82
    ACD/LogD (pH 7.4): 2.82
    ACD/BCF (pH 7.4): 82.16
    ACD/KOC (pH 7.4): 816.82
    Polar Surface Area: 47 Å2
    Polarizability: 27.4±0.5 10-24cm3
    Surface Tension: 61.1±5.0 dyne/cm
    Molar Volume: 187.2±5.0 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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-009  (Modified Grain method)
    Subcooled liquid VP: 1.74E-007 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):  118.7
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3073 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.29E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.440E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -7.665  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7551
   Biowin2 (Non-Linear Model)     :   0.7706
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6615  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4872  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0230
   Biowin6 (MITI Non-Linear Model):   0.0213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1881
 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):  2.32E-005 Pa (1.74E-007 mm Hg)
  Log Koa (Koawin est  ): 10.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  0.00531 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.824 
       Mackay model           :  0.912 
       Octanol/air (Koa) model:  0.298 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.7624 E-12 cm3/molecule-sec
      Half-Life =     0.515 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.182 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.868 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1422
      Log Koc:  3.153 

 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 = 1.357 (BCF = 22.75)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  5.29E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.761E+006  hours   (7.339E+004 days)
    Half-Life from Model Lake : 1.921E+007  hours   (8.006E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       0.0293          12.4         1000       
   Water     15              900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  0.17            8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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