ChemSpider 2D Image | N-PROPARGYLPHTHALIMIDE | C11H7NO2

N-PROPARGYLPHTHALIMIDE

  • Molecular FormulaC11H7NO2
  • Average mass185.179 Da
  • Monoisotopic mass185.047684 Da
  • ChemSpider ID73669

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-(2-propyn-1-yl)- [ACD/Index Name]
1H-Isoindole-1,3(2H)-dione, 2-(2-propynyl)-
2-(2-Propin-1-yl)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(2-Propyn-1-yl)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-(2-Propyn-1-yl)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(prop-2-yn-1-yl)-1H-isoindole-1,3(2H)-dione
230-621-4 [EINECS]
2-Prop-2-ynyl-isoindole-1,3-dione
2-prop-2-ynylisoindoline-1,3-dione
7223-50-9 [RN]
More...

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

CCRIS 4693 [DBID]
NSC404555 [DBID]
NSC45254 [DBID]
ZINC00126971 [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: 304.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.4±3.0 kJ/mol
Flash Point: 136.1±15.5 °C
Index of Refraction: 1.622
Molar Refractivity: 49.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 9.63
ACD/KOC (pH 5.5): 176.08
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 9.63
ACD/KOC (pH 7.4): 176.08
Polar Surface Area: 37 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 58.7±3.0 dyne/cm
Molar Volume: 140.4±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-007  (Modified Grain method)
    Subcooled liquid VP: 8.73E-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):  1766
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  232.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.90E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.305E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -6.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6594
   Biowin2 (Non-Linear Model)     :   0.5937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7899  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5806  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2435
   Biowin6 (MITI Non-Linear Model):   0.1289
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4804
 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):  0.00116 Pa (8.73E-006 mm Hg)
  Log Koa (Koawin est  ): 8.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00258 
       Octanol/air (Koa) model:  6.43E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0852 
       Mackay model           :  0.171 
       Octanol/air (Koa) model:  0.00512 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.5786 E-12 cm3/molecule-sec
      Half-Life =     0.402 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.829 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.99
      Log Koc:  1.690 

 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 = 0.624 (BCF = 4.208)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  4.9E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.626E+005  hours   (6775 days)
    Half-Life from Model Lake : 1.774E+006  hours   (7.391E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.0987          9.65         1000       
   Water     27.1            360          1000       
   Soil      72.8            720          1000       
   Sediment  0.0739          3.24e+003    0          
     Persistence Time: 636 hr

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