ChemSpider 2D Image | Benzyl (2-((1,3-dioxoisoindolin-2-yl)oxy)ethyl)carbamate | C18H16N2O5

Benzyl (2-((1,3-dioxoisoindolin-2-yl)oxy)ethyl)carbamate

  • Molecular FormulaC18H16N2O5
  • Average mass340.330 Da
  • Monoisotopic mass340.105927 Da
  • ChemSpider ID11214214

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

{2-[(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)oxy]éthyl}carbamate de benzyle [French] [ACD/IUPAC Name]
168827-96-1 [RN]
Benzyl (2-((1,3-dioxoisoindolin-2-yl)oxy)ethyl)carbamate
Benzyl {2-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)oxy]ethyl}carbamate [ACD/IUPAC Name]
Benzyl-{2-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)oxy]ethyl}carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[2-[(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)oxy]ethyl]-, phenylmethyl ester [ACD/Index Name]
[168827-96-1] [RN]
2-(Mesityloxy)acetohydrazide [ACD/IUPAC Name]
benzyl (2-((1,3-dioxoisoindolin-2-yl)oxy)ethyl)carbamate(wxg00511)
benzyl N-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]carbamate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.638
    Molar Refractivity: 88.6±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.82
    ACD/LogD (pH 5.5): 2.61
    ACD/BCF (pH 5.5): 56.20
    ACD/KOC (pH 5.5): 622.42
    ACD/LogD (pH 7.4): 2.61
    ACD/BCF (pH 7.4): 56.20
    ACD/KOC (pH 7.4): 622.40
    Polar Surface Area: 85 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 64.1±5.0 dyne/cm
    Molar Volume: 246.4±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.32E-012  (Modified Grain method)
    Subcooled liquid VP: 1.39E-009 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):  79.13
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8234 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.29E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.143E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -13.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7931
   Biowin2 (Non-Linear Model)     :   0.7280
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4224  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5552  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2267
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2400
 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):  1.85E-007 Pa (1.39E-009 mm Hg)
  Log Koa (Koawin est  ): 15.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.2 
       Octanol/air (Koa) model:  1.41E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.6004 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.507 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3487
      Log Koc:  3.542 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.492E-003  L/mol-sec
  Kb Half-Life at pH 8:       8.812  years  
  Kb Half-Life at pH 7:      88.124  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.060 (BCF = 11.48)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.303E+012  hours   (5.429E+010 days)
    Half-Life from Model Lake : 1.421E+013  hours   (5.922E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       7.25e-006       7.01         1000       
   Water     18.4            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

    Click to predict properties on the Chemicalize site


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