ChemSpider 2D Image | 1-Allyl-1H-pyrrole-2,5-dione | C7H7NO2

1-Allyl-1H-pyrrole-2,5-dione

  • Molecular FormulaC7H7NO2
  • Average mass137.136 Da
  • Monoisotopic mass137.047684 Da
  • ChemSpider ID17095

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

1-Allyl-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
1-Allyl-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
1-Allyl-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
1H-Pyrrole-2,5-dione, 1- (2-propenyl)-
1H-Pyrrole-2,5-dione, 1-(2-propen-1-yl)- [ACD/Index Name]
[2973-17-3]
1-(prop-2-en-1-yl)-1H-pyrrole-2,5-dione
1-(Prop-2-en-1-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
1-(PROP-2-EN-1-YL)PYRROLE-2,5-DIONE
1-allyl-1h-pyrrole-2,5-dione(wxc06955)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0111952 [DBID]
NSC 177880 [DBID]
NSC175866 [DBID]
NSC177880 [DBID]
ZINC01720445 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 228.7±19.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.5±3.0 kJ/mol
Flash Point: 98.2±13.9 °C
Index of Refraction: 1.529
Molar Refractivity: 35.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.87
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 2.01
ACD/KOC (pH 5.5): 57.36
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 2.01
ACD/KOC (pH 7.4): 57.36
Polar Surface Area: 37 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 115.2±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) =  0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000273 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):  1.375e+004
       log Kow used: 0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56984 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.845E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.93  (KowWin est)
  Log Kaw used:  -6.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.056
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6823
   Biowin2 (Non-Linear Model)     :   0.7429
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8961  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6499  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3845
   Biowin6 (MITI Non-Linear Model):   0.2971
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4945
 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):  0.0364 Pa (0.000273 mm Hg)
  Log Koa (Koawin est  ): 7.056
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24E-005 
       Octanol/air (Koa) model:  2.79E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00297 
       Mackay model           :  0.00655 
       Octanol/air (Koa) model:  0.000223 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.3854 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.709 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.375000 E-17 cm3/molecule-sec
      Half-Life =     0.833 Days (at 7E11 mol/cm3)
      Half-Life =     20.003 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00476 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.37
      Log Koc:  1.404 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.747E+004  hours   (1561 days)
    Half-Life from Model Lake : 4.088E+005  hours   (1.703E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.237           4.26         1000       
   Water     38.9            360          1000       
   Soil      60.7            720          1000       
   Sediment  0.077           3.24e+003    0          
     Persistence Time: 469 hr




                    

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