ChemSpider 2D Image | Methyl 4-(dimethylamino)benzoate | C10H13NO2

Methyl 4-(dimethylamino)benzoate

  • Molecular FormulaC10H13NO2
  • Average mass179.216 Da
  • Monoisotopic mass179.094635 Da
  • ChemSpider ID64155

More details:

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

1202-25-1 [RN]
4-(Diméthylamino)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4- (dimethylamino)-, methyl ester
Benzoic acid, 4-(dimethylamino)-, methyl ester [ACD/Index Name]
Benzoic acid, p- (dimethylamino)-, methyl ester
Benzoic acid, p-(dimethylamino)-, methyl ester
Methyl 4-(dimethylamino)benzoate [ACD/IUPAC Name]
Methyl 4-(N,N-dimethylamino)benzoate
Methyl p-(dimethylamino)benzoate
Methyl-4-(dimethylamino)benzoat [German] [ACD/IUPAC Name]
More...

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

AIDS020049 [DBID]
AIDS-020049 [DBID]
NSC64685 [DBID]
ZINC04707554 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 280.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.9±3.0 kJ/mol
Flash Point: 112.6±13.5 °C
Index of Refraction: 1.546
Molar Refractivity: 52.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 52.50
ACD/KOC (pH 5.5): 592.65
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 52.56
ACD/KOC (pH 7.4): 593.26
Polar Surface Area: 30 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 165.3±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0186  (Modified Grain method)
    Subcooled liquid VP: 0.0244 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):  494.5
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1541.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.52E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.870E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -4.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.047
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6311
   Biowin2 (Non-Linear Model)     :   0.9105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6885  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5301  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4720
   Biowin6 (MITI Non-Linear Model):   0.3769
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6874
 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):  3.25 Pa (0.0244 mm Hg)
  Log Koa (Koawin est  ): 7.047
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.22E-007 
       Octanol/air (Koa) model:  2.74E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.33E-005 
       Mackay model           :  7.38E-005 
       Octanol/air (Koa) model:  0.000219 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.5646 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.056 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.35E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.12
      Log Koc:  1.558 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.224E-004  L/mol-sec
  Kb Half-Life at pH 8:      30.401  years  
  Kb Half-Life at pH 7:     304.013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.149 (BCF = 14.09)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  5.52E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1421  hours   (59.22 days)
    Half-Life from Model Lake : 1.562E+004  hours   (650.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.87  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.111           2.11         1000       
   Water     24.5            900          1000       
   Soil      75.2            1.8e+003     1000       
   Sediment  0.168           8.1e+003     0          
     Persistence Time: 911 hr

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