ChemSpider 2D Image | 4-(Dimethylamino)benzoic acid | C9H11NO2

4-(Dimethylamino)benzoic acid

  • Molecular FormulaC9H11NO2
  • Average mass165.189 Da
  • Monoisotopic mass165.078979 Da
  • ChemSpider ID11595

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

4-(dimethylamino) benzoic acid
4-(Dimethylamino)benzoesäure [German] [ACD/IUPAC Name]
4-(Dimethylamino)benzoic acid [ACD/IUPAC Name]
4-(N,N-Dimethylamino) benzoic acid
Acide 4-(diméthylamino)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-(dimethylamino)- [ACD/Index Name]
[619-84-1]
124-17-4 [RN]
210-615-8 [EINECS]
4-(N,N′-dimethylamino)benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

275654_ALDRICH [DBID]
39110_FLUKA [DBID]
AIDS020033 [DBID]
AIDS-020033 [DBID]
D139459_ALDRICH [DBID]
MFCD00002537 [DBID]
NSC 16596 [DBID]
NSC16596 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 315.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.8±3.0 kJ/mol
Flash Point: 144.8±23.2 °C
Index of Refraction: 1.594
Molar Refractivity: 47.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 4.21
ACD/KOC (pH 5.5): 64.18
ACD/LogD (pH 7.4): -0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.28
Polar Surface Area: 41 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 140.0±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) =  2.05
    Log Kow (Exper. database match) =  1.28
       Exper. Ref:  Da,YZ et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.8E-006  (Modified Grain method)
    MP  (exp database):  242.5 deg C
    Subcooled liquid VP: 0.00222 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):  5227
       log Kow used: 1.28 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  66.1 mg/L ( deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1519.7 mg/L
    Wat Sol (Exper. database match) =  66.10
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.075E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (exp database)
  Log Kaw used:  -7.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6405
   Biowin2 (Non-Linear Model)     :   0.7032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6672  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3292  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5465
   Biowin6 (MITI Non-Linear Model):   0.4704
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5141
 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):  0.296 Pa (0.00222 mm Hg)
  Log Koa (Koawin est  ): 8.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-005 
       Octanol/air (Koa) model:  6.65E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000366 
       Mackay model           :  0.00081 
       Octanol/air (Koa) model:  0.00529 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.9864 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.917 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000588 (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: 1.28 (expkow database)

 Volatilization from Water:
    Henry LC:  1.72E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.375E+005  hours   (1.823E+004 days)
    Half-Life from Model Lake : 4.773E+006  hours   (1.989E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.0185          1.83         1000       
   Water     37.9            900          1000       
   Soil      62              1.8e+003     1000       
   Sediment  0.0866          8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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