ChemSpider 2D Image | 6-(4-Morpholinylcarbonyl)-3-cyclohexene-1-carboxylic acid | C12H17NO4

6-(4-Morpholinylcarbonyl)-3-cyclohexene-1-carboxylic acid

  • Molecular FormulaC12H17NO4
  • Average mass239.268 Da
  • Monoisotopic mass239.115753 Da
  • ChemSpider ID3001870

More details:






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

3-Cyclohexene-1-carboxylic acid, 6-(4-morpholinylcarbonyl)- [ACD/Index Name]
478040-26-5 [RN]
6-(4-Morpholinylcarbonyl)-3-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
6-(4-Morpholinylcarbonyl)-3-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
6-(Morpholin-4-ylcarbonyl)cyclohex-3-ene-1-carboxylic acid
6-(morpholine-4-carbonyl)cyclohex-3-ene-1-carboxylic acid
Acide 6-(4-morpholinylcarbonyl)-3-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]
6-(morpholinocarbonyl)-3-cyclohexene-1-carboxylic acid
MFCD01339348 [MDL number]
TXXXCIFWMSXJDK-UHFFFAOYSA-N

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

Bionet2_000659 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 471.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 80.5±6.0 kJ/mol
    Flash Point: 239.0±28.7 °C
    Index of Refraction: 1.547
    Molar Refractivity: 59.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.46
    ACD/LogD (pH 5.5): -0.85
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.14
    ACD/LogD (pH 7.4): -2.63
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 67 Å2
    Polarizability: 23.6±0.5 10-24cm3
    Surface Tension: 54.0±3.0 dyne/cm
    Molar Volume: 187.9±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) =  0.36
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  393.67  (Adapted Stein & Brown method)
        Melting Pt (deg C):  147.44  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.76E-007  (Modified Grain method)
        Subcooled liquid VP: 1.18E-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):  1.326e+004
           log Kow used: 0.36 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.39E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.605E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.36  (KowWin est)
      Log Kaw used:  -12.746  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.106
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5691
       Biowin2 (Non-Linear Model)     :   0.3813
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9721  (weeks       )
       Biowin4 (Primary Survey Model) :   4.0838  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4652
       Biowin6 (MITI Non-Linear Model):   0.2225
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5905
     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):  0.00157 Pa (1.18E-005 mm Hg)
      Log Koa (Koawin est  ): 13.106
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00191 
           Octanol/air (Koa) model:  3.13 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0644 
           Mackay model           :  0.132 
           Octanol/air (Koa) model:  0.996 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 126.7137 E-12 cm3/molecule-sec
          Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.013 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
          Half-Life =     0.057 Days (at 7E11 mol/cm3)
          Half-Life =      1.375 Hrs
       Fraction sorbed to airborne particulates (phi): 0.0984 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  10
          Log Koc:  1.000 
    
     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: 0.36 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.39E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.063E+011  hours   (8.596E+009 days)
        Half-Life from Model Lake : 2.251E+012  hours   (9.377E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.86  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       1.1e-007        0.819        1000       
       Water     37.8            360          1000       
       Soil      62.1            720          1000       
       Sediment  0.0707          3.24e+003    0          
         Persistence Time: 587 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement