ChemSpider 2D Image | 2-[4-(Diethylamino)-2-methylbenzoyl]benzoic acid | C19H21NO3

2-[4-(Diethylamino)-2-methylbenzoyl]benzoic acid

  • Molecular FormulaC19H21NO3
  • Average mass311.375 Da
  • Monoisotopic mass311.152130 Da
  • ChemSpider ID94191

More details:

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

2-[4-(Diethylamino)-2-methylbenzoyl]benzoesäure [German] [ACD/IUPAC Name]
2-[4-(Diethylamino)-2-methylbenzoyl]benzoic acid [ACD/IUPAC Name]
258-210-5 [EINECS]
52830-65-6 [RN]
Acide 2-[4-(diéthylamino)-2-méthylbenzoyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[4-(diethylamino)-2-methylbenzoyl]- [ACD/Index Name]
2-(4-(Diethylamino)-2-methylbenzoyl)benzoic acid
2-(4-Diethylamino-2-methylbenzoyl)benzoic acid
2-(4-Diethylamino-2-methyl-benzoyl)benzoic acid
2-(4-Diethylamino-2-methyl-benzoyl)-benzoic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 505.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.6±3.0 kJ/mol
    Flash Point: 259.6±28.7 °C
    Index of Refraction: 1.599
    Molar Refractivity: 91.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.17
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 8.84
    ACD/KOC (pH 5.5): 43.20
    ACD/LogD (pH 7.4): 1.16
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.97
    Polar Surface Area: 58 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 267.4±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.89E-009  (Modified Grain method)
    Subcooled liquid VP: 3.36E-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):  1.865
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.962 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.294E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -10.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6324
   Biowin2 (Non-Linear Model)     :   0.2517
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2468  (months      )
   Biowin4 (Primary Survey Model) :   3.0275  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3943
   Biowin6 (MITI Non-Linear Model):   0.1214
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5120
 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):  4.48E-005 Pa (3.36E-007 mm Hg)
  Log Koa (Koawin est  ): 14.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.067 
       Octanol/air (Koa) model:  122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.707 
       Mackay model           :  0.843 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.3630 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.588 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.775 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  277
      Log Koc:  2.442 

 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: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.538E+008  hours   (3.558E+007 days)
    Half-Life from Model Lake : 9.315E+009  hours   (3.881E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       2.37e-005       1.18         1000       
   Water     7.9             1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  6.04            1.3e+004     0          
     Persistence Time: 3.04e+003 hr

    Click to predict properties on the Chemicalize site


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