ChemSpider 2D Image | Maleimide, N-phenethyl- | C12H11NO2

Maleimide, N-phenethyl-

  • Molecular FormulaC12H11NO2
  • Average mass201.221 Da
  • Monoisotopic mass201.078979 Da
  • ChemSpider ID212696

More details:

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

1-(2-Phenylethyl)-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
1-(2-Phenylethyl)-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
1-(2-Phényléthyl)-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
1-(2-phenylethyl)-2,5-dihydro-1H-pyrrole-2,5-dione
1H-Pyrrole-2,5-dione, 1- (2-phenylethyl)-
1H-Pyrrole-2,5-dione, 1-(2-phenylethyl)- [ACD/Index Name]
1-phenethyl-2,5-dihydro-1H-pyrrole-2,5-dione
1-Phenethyl-pyrrole-2,5-dione
6943-90-4 [RN]
Maleimide, N-phenethyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Enamine_005057 [DBID]
NSC201501 [DBID]
NSC52833 [DBID]
ZINC00071274 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 354.3±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.9±3.0 kJ/mol
Flash Point: 162.8±14.4 °C
Index of Refraction: 1.593
Molar Refractivity: 55.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 10.66
ACD/KOC (pH 5.5): 189.40
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 10.66
ACD/KOC (pH 7.4): 189.40
Polar Surface Area: 37 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 164.3±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-007  (Modified Grain method)
    Subcooled liquid VP: 4.66E-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):  481.8
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1022 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.068E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -7.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8345
   Biowin2 (Non-Linear Model)     :   0.9260
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7016  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4938  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1607
   Biowin6 (MITI Non-Linear Model):   0.0894
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3343
 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):  0.000621 Pa (4.66E-006 mm Hg)
  Log Koa (Koawin est  ): 9.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00483 
       Octanol/air (Koa) model:  0.000785 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.149 
       Mackay model           :  0.279 
       Octanol/air (Koa) model:  0.0591 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9601 E-12 cm3/molecule-sec
      Half-Life =     0.383 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.591 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): 0.214 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  553.2
      Log Koc:  2.743 

 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 = 1.060 (BCF = 11.48)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.574E+005  hours   (2.323E+004 days)
    Half-Life from Model Lake : 6.081E+006  hours   (2.534E+005 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       0.0152          8.67         1000       
   Water     18.7            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 1.52e+003 hr

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