ChemSpider 2D Image | 6-{[4-(4-Morpholinylmethyl)phenyl]carbamoyl}-3-cyclohexene-1-carboxylic acid | C19H24N2O4

6-{[4-(4-Morpholinylmethyl)phenyl]carbamoyl}-3-cyclohexene-1-carboxylic acid

  • Molecular FormulaC19H24N2O4
  • Average mass344.405 Da
  • Monoisotopic mass344.173615 Da
  • ChemSpider ID4466887

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

3-Cyclohexene-1-carboxylic acid, 6-[[[4-(4-morpholinylmethyl)phenyl]amino]carbonyl]- [ACD/Index Name]
6-{[4-(4-Morpholinylmethyl)phenyl]carbamoyl}-3-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
6-{[4-(4-Morpholinylmethyl)phenyl]carbamoyl}-3-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
Acide 6-{[4-(4-morpholinylméthyl)phényl]carbamoyl}-3-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]
6-({[4-(4-morpholinylmethyl)phenyl]amino}carbonyl)-3-cyclohexene-1-carboxylic acid
6-({[4-(morpholin-4-ylmethyl)phenyl]amino}carbonyl)cyclohex-3-ene-1-carboxylic acid
6-({4-[(morpholin-4-yl)methyl]phenyl}carbamoyl)cyclohex-3-ene-1-carboxylic acid
6-[[4-(morpholin-4-ylmethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
6-{[4-(4-morpholinylmethyl)anilino]carbonyl}-3-cyclohexene-1-carboxylic acid
6-{[4-(morpholin-4-ylmethyl)phenyl]carbamoyl}cyclohex-3-ene-1-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4117/0175512 [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: 587.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 92.3±3.0 kJ/mol
    Flash Point: 309.1±30.1 °C
    Index of Refraction: 1.616
    Molar Refractivity: 93.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.82
    ACD/LogD (pH 5.5): -1.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.75
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 79 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 61.2±3.0 dyne/cm
    Molar Volume: 268.0±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-013  (Modified Grain method)
    Subcooled liquid VP: 2.74E-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):  235.8
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32109 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.614E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -16.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.649
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3138
   Biowin2 (Non-Linear Model)     :   0.0148
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4850  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6441  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0447
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0544
 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):  3.65E-008 Pa (2.74E-010 mm Hg)
  Log Koa (Koawin est  ): 18.649
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  82.1 
       Octanol/air (Koa) model:  1.09E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.5248 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.545 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  125.1
      Log Koc:  2.097 

 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: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.951E+015  hours   (1.646E+014 days)
    Half-Life from Model Lake :  4.31E+016  hours   (1.796E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       2.45e-008       0.608        1000       
   Water     28.9            900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.27e+003 hr

    Click to predict properties on the Chemicalize site


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