ChemSpider 2D Image | 2-Vinyl-1H-isoindole-1,3(2H)-dione | C10H7NO2

2-Vinyl-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC10H7NO2
  • Average mass173.168 Da
  • Monoisotopic mass173.047684 Da
  • ChemSpider ID69481

More details:






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

1H-Isoindole-1,3(2H)-dione, 2-ethenyl- [ACD/Index Name]
222-473-4 [EINECS]
2-Ethenyl-1H-isoindole-1,3(2H)-dione
2-Vinyl-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-Vinyl-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-Vinyl-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
3485-84-5 [RN]
MFCD00078446 [MDL number]
T56 BVNVJ C1U1 [WLN]
[3485-84-5]
More...

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

349542_ALDRICH [DBID]
AIDS018410 [DBID]
AIDS-018410 [DBID]
NSC 10395 [DBID]
NSC10395 [DBID]
ZINC00389688 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 304.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.5±3.0 kJ/mol
Flash Point: 140.5±15.5 °C
Index of Refraction: 1.714
Molar Refractivity: 48.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 8.68
ACD/KOC (pH 5.5): 163.50
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.68
ACD/KOC (pH 7.4): 163.50
Polar Surface Area: 37 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 71.1±3.0 dyne/cm
Molar Volume: 123.4±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-006  (Modified Grain method)
    Subcooled liquid VP: 2.19E-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):  1521
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  394.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.678E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -5.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.654
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6651
   Biowin2 (Non-Linear Model)     :   0.6341
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8165  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5979  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2484
   Biowin6 (MITI Non-Linear Model):   0.1293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2338
 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):  0.00292 Pa (2.19E-005 mm Hg)
  Log Koa (Koawin est  ): 7.654
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00103 
       Octanol/air (Koa) model:  1.11E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0358 
       Mackay model           :  0.0759 
       Octanol/air (Koa) model:  0.000885 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.5292 E-12 cm3/molecule-sec
      Half-Life =     0.339 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.071 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0559 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.56
      Log Koc:  1.424 

 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 = 0.735 (BCF = 5.433)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.961E+004  hours   (816.9 days)
    Half-Life from Model Lake :  2.14E+005  hours   (8916 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       0.402           7.74         1000       
   Water     28.8            360          1000       
   Soil      70.7            720          1000       
   Sediment  0.0883          3.24e+003    0          
     Persistence Time: 520 hr




                    

Click to predict properties on the Chemicalize site






Advertisement