ChemSpider 2D Image | 2-{[(4,4-Dimethyl-2,6-dioxocyclohexylidene)methyl]amino}benzoic acid | C16H17NO4

2-{[(4,4-Dimethyl-2,6-dioxocyclohexylidene)methyl]amino}benzoic acid

  • Molecular FormulaC16H17NO4
  • Average mass287.310 Da
  • Monoisotopic mass287.115753 Da
  • ChemSpider ID652184

More details:






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

2-{[(4,4-Dimethyl-2,6-dioxocyclohexyliden)methyl]amino}benzoesäure [German] [ACD/IUPAC Name]
2-{[(4,4-Dimethyl-2,6-dioxocyclohexylidene)methyl]amino}benzoic acid [ACD/IUPAC Name]
Acide 2-{[(4,4-diméthyl-2,6-dioxocyclohexylidène)méthyl]amino}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino]- [ACD/Index Name]
2-([(4,4-DIMETHYL-2,6-DIOXOCYCLOHEXYLIDENE)METHYL]AMINO)BENZOIC ACID
2-[(4,4-dimethyl-2,6-dioxocyclohexylidene)methylamino]benzoic acid
440092-52-4 [RN]
C16H17NO4

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

MLS000090032 [DBID]
SMR000024650 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 467.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 236.5±28.7 °C
Index of Refraction: 1.663
Molar Refractivity: 79.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.26
ACD/LogD (pH 7.4): -0.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 83 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 66.6±3.0 dyne/cm
Molar Volume: 214.9±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.31E-009  (Modified Grain method)
    Subcooled liquid VP: 2.6E-007 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):  56.21
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.348 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 :   2.73E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.899E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -14.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3836
   Biowin2 (Non-Linear Model)     :   0.0397
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2601  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1347  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4591
   Biowin6 (MITI Non-Linear Model):   0.1879
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1486
 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):  3.47E-005 Pa (2.6E-007 mm Hg)
  Log Koa (Koawin est  ): 17.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0865 
       Octanol/air (Koa) model:  1.49E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.758 
       Mackay model           :  0.874 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.6062 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.118 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.816 (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: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.635E+013  hours   (1.515E+012 days)
    Half-Life from Model Lake : 3.966E+014  hours   (1.652E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       1.15e-009       4.12         1000       
   Water     13.6            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.214           8.1e+003     0          
     Persistence Time: 1.75e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement