ChemSpider 2D Image | 2-((5,5-Dimethyl-3-oxocyclohex-1-enyl)amino)benzoic acid | C15H17NO3

2-((5,5-Dimethyl-3-oxocyclohex-1-enyl)amino)benzoic acid

  • Molecular FormulaC15H17NO3
  • Average mass259.300 Da
  • Monoisotopic mass259.120850 Da
  • ChemSpider ID812374

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

2-((5,5-Dimethyl-3-oxocyclohex-1-enyl)amino)benzoic acid
2-[(5,5-Dimethyl-3-oxo-1-cyclohexen-1-yl)amino]benzoesäure [German] [ACD/IUPAC Name]
2-[(5,5-Dimethyl-3-oxo-1-cyclohexen-1-yl)amino]benzoic acid [ACD/IUPAC Name]
2-[(5,5-Dimethyl-3-oxocyclohex-1-en-1-yl)amino]benzoic acid
2-[(5,5-Dimethyl-3-oxocyclohex-1-enyl)amino]benzoic acid [ACD/IUPAC Name]
Acide 2-[(5,5-diméthyl-3-oxo-1-cyclohexén-1-yl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(5,5-dimethyl-3-oxo-1-cyclohexen-1-yl)amino]- [ACD/Index Name]
L6V BUTJ CMR BVQ& E1 E1 [WLN]
2-((5,5-Dimethyl-3-oxocyclohex-1-en-1-yl)amino)benzoic acid
2-[(5-hydroxy-5-methyl-3-oxocyclohex-1-en-1-yl)amino]benzoic
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 422.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.4±3.0 kJ/mol
    Flash Point: 209.5±28.7 °C
    Index of Refraction: 1.610
    Molar Refractivity: 72.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 5.40
    ACD/KOC (pH 5.5): 43.93
    ACD/LogD (pH 7.4): 0.27
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.51
    Polar Surface Area: 66 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 210.1±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-007  (Modified Grain method)
    Subcooled liquid VP: 3.43E-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):  11.7
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.344 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.916E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -11.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3901
   Biowin2 (Non-Linear Model)     :   0.0883
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3445  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1973  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4247
   Biowin6 (MITI Non-Linear Model):   0.1842
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7567
 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):  0.000457 Pa (3.43E-006 mm Hg)
  Log Koa (Koawin est  ): 15.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00656 
       Octanol/air (Koa) model:  384 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.192 
       Mackay model           :  0.344 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.5860 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.957 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): 0.268 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.58
      Log Koc:  1.441 

 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: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.335E+009  hours   (3.889E+008 days)
    Half-Life from Model Lake : 1.018E+011  hours   (4.243E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       9.64e-007       3.37         1000       
   Water     11.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.69            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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