ChemSpider 2D Image | 4-(MALEIMIDOMETHYL)CYCLOHEXANECARBOXYLIC ACID, TRANS- | C12H15NO4

4-(MALEIMIDOMETHYL)CYCLOHEXANECARBOXYLIC ACID, TRANS-

  • Molecular FormulaC12H15NO4
  • Average mass237.252 Da
  • Monoisotopic mass237.100113 Da
  • ChemSpider ID9723578

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

4-((2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl)cyclohexanecarboxylic acid
4-(MALEIMIDOMETHYL)CYCLOHEXANECARBOXYLIC ACID, TRANS-
4-[(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)methyl]cyclohexanecarboxylic acid
4-[(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl]cyclohexancarbonsäure [German] [ACD/IUPAC Name]
4-[(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl]cyclohexanecarboxylic acid [ACD/IUPAC Name]
64987-82-2 [RN]
Acide 4-[(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)méthyl]cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 4-[(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)methyl]- [ACD/Index Name]
2-Nitro-isonicotinic acid;2-Nitro-4-pyridinecarboxylic acid
2-Nitropyridine-4-carboxylicacid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7CN76JAX09 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 433.6±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.6±6.0 kJ/mol
    Flash Point: 216.0±21.2 °C
    Index of Refraction: 1.568
    Molar Refractivity: 58.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.13
    ACD/LogD (pH 5.5): 0.41
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 17.53
    ACD/LogD (pH 7.4): -1.39
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 75 Å2
    Polarizability: 23.1±0.5 10-24cm3
    Surface Tension: 58.8±3.0 dyne/cm
    Molar Volume: 178.4±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-009  (Modified Grain method)
    Subcooled liquid VP: 1.71E-007 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):  515.1
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43420 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.564E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -10.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.021
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7073
   Biowin2 (Non-Linear Model)     :   0.5702
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0395  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8910  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3531
   Biowin6 (MITI Non-Linear Model):   0.1176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5006
 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):  2.28E-005 Pa (1.71E-007 mm Hg)
  Log Koa (Koawin est  ): 13.021
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.132 
       Octanol/air (Koa) model:  2.58 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.826 
       Mackay model           :  0.913 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.9497 E-12 cm3/molecule-sec
      Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.781 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): 0.87 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.27
      Log Koc:  1.419 

 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: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.607E+009  hours   (1.503E+008 days)
    Half-Life from Model Lake : 3.935E+010  hours   (1.64E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       3.74e-005       7.22         1000       
   Water     22.5            360          1000       
   Soil      77.4            720          1000       
   Sediment  0.082           3.24e+003    0          
     Persistence Time: 713 hr

    Click to predict properties on the Chemicalize site


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