ChemSpider 2D Image | N-(3-pyrene)maleimide | C20H11NO2

N-(3-pyrene)maleimide

  • Molecular FormulaC20H11NO2
  • Average mass297.307 Da
  • Monoisotopic mass297.078979 Da
  • ChemSpider ID83350

More details:






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

1-(4-Pyrenyl)-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
1-(4-Pyrenyl)-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
1-(4-Pyrényl)-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
1H-Pyrrole-2,5-dione, 1-(4-pyrenyl)- [ACD/Index Name]
N-(3-pyrene)maleimide
1-(4-pyrenyl)pyrrole-2,5-dione
1-(Pyren-1-yl)-1H-pyrrole-2,5-dione
1-(PYREN-4-YL)-2,5-DIHYDRO-1H-PYRROLE-2,5-DIONE
1-(PYREN-4-YL)PYRROLE-2,5-DIONE
1H-Pyrrole-2,5-dione, 1-(1-pyrenyl)- [ACD/Index Name]
More...

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

9SZY1M545Z [DBID]
UNII:9SZY1M545Z [DBID]
UNII-9SZY1M545Z [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 526.8±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 256.1±13.9 °C
Index of Refraction: 1.876
Molar Refractivity: 92.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 369.38
ACD/KOC (pH 5.5): 2395.54
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 369.38
ACD/KOC (pH 7.4): 2395.54
Polar Surface Area: 37 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 79.2±3.0 dyne/cm
Molar Volume: 202.8±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-012  (Modified Grain method)
    Subcooled liquid VP: 3.83E-010 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):  0.5349
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.095593 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.02E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.112E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -8.688  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.508
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0513
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7428  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7165  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0860
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1698
 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):  5.11E-008 Pa (3.83E-010 mm Hg)
  Log Koa (Koawin est  ): 12.508
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  58.7 
       Octanol/air (Koa) model:  0.791 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.2560 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.463E+004
      Log Koc:  4.976 

 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 = 2.245 (BCF = 175.9)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  5.02E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.011E+007  hours   (8.379E+005 days)
    Half-Life from Model Lake : 2.194E+008  hours   (9.141E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       0.012           1.26         1000       
   Water     6.55            4.32e+003    1000       
   Soil      91.7            8.64e+003    1000       
   Sediment  1.73            3.89e+004    0          
     Persistence Time: 4.6e+003 hr




                    

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