ChemSpider 2D Image | N-Cyclohexylmaleimide | C10H13NO2

N-Cyclohexylmaleimide

  • Molecular FormulaC10H13NO2
  • Average mass179.216 Da
  • Monoisotopic mass179.094635 Da
  • ChemSpider ID66811

More details:

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

1631-25-0 [RN]
1-Cyclohexyl-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
1-Cyclohexyl-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
1-Cyclohexyl-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
1-cyclohexyl-3-pyrroline-2,5-quinone
1H-Pyrrole-2,5-dione, 1-cyclohexyl- [ACD/Index Name]
216-630-6 [EINECS]
maleimide, 1-cyclohexyl-
Maleimide, N-cyclohexyl-
MFCD00043904 [MDL number]
More...

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

381543_ALDRICH [DBID]
NSC 524431 [DBID]
NSC524431 [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: 297.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.8±3.0 kJ/mol
Flash Point: 130.6±11.1 °C
Index of Refraction: 1.565
Molar Refractivity: 47.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 8.63
ACD/KOC (pH 5.5): 162.76
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 8.63
ACD/KOC (pH 7.4): 162.76
Polar Surface Area: 37 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 146.2±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-006  (Modified Grain method)
    Subcooled liquid VP: 2.87E-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):  540
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11743 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.166E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -5.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6622
   Biowin2 (Non-Linear Model)     :   0.6139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8031  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5892  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3024
   Biowin6 (MITI Non-Linear Model):   0.1768
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1284
 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):  0.00383 Pa (2.87E-005 mm Hg)
  Log Koa (Koawin est  ): 8.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000784 
       Octanol/air (Koa) model:  5.43E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0275 
       Mackay model           :  0.059 
       Octanol/air (Koa) model:  0.00433 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.3548 E-12 cm3/molecule-sec
      Half-Life =     0.294 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.531 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): 0.0433 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  33.29
      Log Koc:  1.522 

 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 = 1.114 (BCF = 13.01)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.098E+004  hours   (1291 days)
    Half-Life from Model Lake : 3.381E+005  hours   (1.409E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       0.275           6.76         1000       
   Water     23.1            360          1000       
   Soil      76.5            720          1000       
   Sediment  0.13            3.24e+003    0          
     Persistence Time: 581 hr

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