ChemSpider 2D Image | 5-[(5,5-Dimethyl-3-oxo-1-cyclohexen-1-yl)amino]-2-hydroxybenzoic acid | C15H17NO4

5-[(5,5-Dimethyl-3-oxo-1-cyclohexen-1-yl)amino]-2-hydroxybenzoic acid

  • Molecular FormulaC15H17NO4
  • Average mass275.300 Da
  • Monoisotopic mass275.115753 Da
  • ChemSpider ID702112

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

343591-38-8 [RN]
5-[(5,5-Dimethyl-3-oxo-1-cyclohexen-1-yl)amino]-2-hydroxybenzoesäure [German] [ACD/IUPAC Name]
5-[(5,5-Dimethyl-3-oxo-1-cyclohexen-1-yl)amino]-2-hydroxybenzoic acid [ACD/IUPAC Name]
5-[(5,5-dimethyl-3-oxocyclohex-1-en-1-yl)amino]-2-hydroxybenzoic acid
Acide 5-[(5,5-diméthyl-3-oxo-1-cyclohexén-1-yl)amino]-2-hydroxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 5-[(5,5-dimethyl-3-oxo-1-cyclohexen-1-yl)amino]-2-hydroxy- [ACD/Index Name]
[343591-38-8] [RN]
5-((5,5-Dimethyl-3-oxocyclohex-1-en-1-yl)amino)-2-hydroxybenzoic acid
5-(5,5-Dimethyl-3-oxo-cyclohex-1-enylamino)-2-hydroxy-benzoic acid
5-(5,5-dimethyl-3-oxo-cyclohex-1-enylamino)-2-hydroxy-benzoicacid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00554345 [DBID]
MFCD01032678 [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: 461.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.2±3.0 kJ/mol
    Flash Point: 233.1±28.7 °C
    Index of Refraction: 1.636
    Molar Refractivity: 74.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.77
    ACD/LogD (pH 5.5): 0.09
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.41
    ACD/LogD (pH 7.4): -0.26
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 87 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 61.5±3.0 dyne/cm
    Molar Volume: 208.6±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) =  2.82
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  450.59  (Adapted Stein & Brown method)
        Melting Pt (deg C):  189.52  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.49E-009  (Modified Grain method)
        Subcooled liquid VP: 7.86E-008 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):  66.8
           log Kow used: 2.82 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  5.0481 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Phenols-acid
           Vinyl/Allyl Ketones-acid
           Salicylic Acid-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.32E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.080E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.82  (KowWin est)
      Log Kaw used:  -12.268  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.088
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4983
       Biowin2 (Non-Linear Model)     :   0.1607
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3655  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2139  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4331
       Biowin6 (MITI Non-Linear Model):   0.1705
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5805
     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):  1.05E-005 Pa (7.86E-008 mm Hg)
      Log Koa (Koawin est  ): 15.088
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.286 
           Octanol/air (Koa) model:  301 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.912 
           Mackay model           :  0.958 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  70.1481 E-12 cm3/molecule-sec
          Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.830 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
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.935 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  44.67
          Log Koc:  1.650 
    
     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: 2.82 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  7.36E+010  hours   (3.066E+009 days)
        Half-Life from Model Lake : 8.029E+011  hours   (3.345E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.42  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     4.31  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       1.58e-006       3.18         1000       
       Water     13.7            900          1000       
       Soil      86.1            1.8e+003     1000       
       Sediment  0.211           8.1e+003     0          
         Persistence Time: 1.74e+003 hr
    
    
    
    
                        

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