ChemSpider 2D Image | 4-{[(5,5-Dimethyl-3-oxo-1-cyclohexen-1-yl)amino]methyl}benzoic acid | C16H19NO3

4-{[(5,5-Dimethyl-3-oxo-1-cyclohexen-1-yl)amino]methyl}benzoic acid

  • Molecular FormulaC16H19NO3
  • Average mass273.327 Da
  • Monoisotopic mass273.136505 Da
  • ChemSpider ID739040

More details:

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

351163-31-0 [RN]
4-{[(5,5-Dimethyl-3-oxo-1-cyclohexen-1-yl)amino]methyl}benzoesäure [German] [ACD/IUPAC Name]
4-{[(5,5-Dimethyl-3-oxo-1-cyclohexen-1-yl)amino]methyl}benzoic acid [ACD/IUPAC Name]
4-{[(5,5-Dimethyl-3-oxocyclohex-1-en-1-yl)amino]methyl}benzoic acid
Acide 4-{[(5,5-diméthyl-3-oxo-1-cyclohexén-1-yl)amino]méthyl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(5,5-dimethyl-3-oxo-1-cyclohexen-1-yl)amino]methyl]- [ACD/Index Name]
4-(((5,5-dimethyl-3-oxocyclohex-1-en-1-yl)amino)methyl)benzoic acid
4-[(5,5-Dimethyl-3-oxo-cyclohex-1-enylamino)-methyl]-benzoic acid
4-[[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]methyl]benzoic acid
4-{[(5,5-dimethyl-3-oxocyclohex-1-en-1-yl)amino]methyl}benzoicacid
More...

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

BAS 02232162 [DBID]
MFCD01417200 [DBID]
TimTec1_008173 [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: 468.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.0±3.0 kJ/mol
    Flash Point: 237.3±28.7 °C
    Index of Refraction: 1.583
    Molar Refractivity: 76.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.74
    ACD/LogD (pH 5.5): 1.61
    ACD/BCF (pH 5.5): 5.04
    ACD/KOC (pH 5.5): 49.92
    ACD/LogD (pH 7.4): 0.04
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.33
    Polar Surface Area: 66 Å2
    Polarizability: 30.2±0.5 10-24cm3
    Surface Tension: 51.1±5.0 dyne/cm
    Molar Volume: 227.7±5.0 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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.5E-008  (Modified Grain method)
    Subcooled liquid VP: 1.78E-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):  84.67
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  261.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.911E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -11.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7710
   Biowin2 (Non-Linear Model)     :   0.6186
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4728  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3288  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5182
   Biowin6 (MITI Non-Linear Model):   0.2543
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3089
 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):  0.000237 Pa (1.78E-006 mm Hg)
  Log Koa (Koawin est  ): 14.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0126 
       Octanol/air (Koa) model:  95.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.313 
       Mackay model           :  0.503 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.2712 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.041 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.408 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  224
      Log Koc:  2.350 

 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: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.988E+010  hours   (1.245E+009 days)
    Half-Life from Model Lake : 3.259E+011  hours   (1.358E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       4.13e-007       1.92         1000       
   Water     14.3            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  0.176           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement