ChemSpider 2D Image | parbenate | C11H15NO2

parbenate

  • Molecular FormulaC11H15NO2
  • Average mass193.242 Da
  • Monoisotopic mass193.110275 Da
  • ChemSpider ID23472

More details:






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

10287-53-3 [RN]
233-634-3 [EINECS]
4-(Diméthylamino)benzoate d'éthyle [French] [ACD/IUPAC Name]
4-(N,N-Dimethylamino)benzoic acid ethyl ester
829S8D3Y0X
Benzoic acid, 4-(dimethylamino)-, ethyl ester [ACD/Index Name]
Benzoic acid, p-(dimethylamino)-, ethyl ester
Ethyl 4-(dimethylamino)benzoate [ACD/IUPAC Name]
Ethyl 4-dimethylaminobenzoate
More...

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

CCRIS 4693 [DBID]
E24905_ALDRICH [DBID]
Maybridge3_003189 [DBID]
ZINC00163486 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless Liqiud Novochemy [NC-30822]
      Colorless liquid Novochemy [NC-30822]
    • Safety:

      20/21/36/37/39 Novochemy [NC-30822]
      36/37/38 Novochemy [NC-30822]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A12888
      GHS02; GHS07; GHS09 Novochemy [NC-30822]
      H332; H403 Novochemy [NC-30822]
      IRRITANT Matrix Scientific 074825
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-30822]
      Warning Novochemy [NC-30822]
      Xn Novochemy [NC-30822]
    • Chemical Class:

      A benzoate ester that is ethyl benzoate substituted by a dimethylamino group at position 4. ChEBI CHEBI:52073, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52073
  • Gas Chromatography
    • Retention Index (Kovats):

      1422 (estimated with error: 89) NIST Spectra mainlib_70791, replib_235979
    • Retention Index (Linear):

      1711 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 320 C; End time: 10 min; Start time: 3 min; CAS no: 10287533; Active phase: MDN-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Yoo, S.J.; Pace, G.V.; Khoo, B.K.; Lech, J.; Hartman, T.G., Mass Spectrometry and Gas Chromatographic Retention Indices of Selected UV/EB-Curable Monomers and Photoinitiators Commonly Used in Food Packaging Print and Coating Formulations, Radtech Report, Radtech Report; Technical Paper, 2004, 8.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 296.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.6±3.0 kJ/mol
Flash Point: 115.0±13.5 °C
Index of Refraction: 1.539
Molar Refractivity: 57.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 98.62
ACD/KOC (pH 5.5): 930.55
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 98.73
ACD/KOC (pH 7.4): 931.61
Polar Surface Area: 30 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 181.8±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00616  (Modified Grain method)
    Subcooled liquid VP: 0.0102 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):  160.4
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  482.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.33E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.765E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -4.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6245
   Biowin2 (Non-Linear Model)     :   0.8929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6575  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5099  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4797
   Biowin6 (MITI Non-Linear Model):   0.3827
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6614
 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):  1.36 Pa (0.0102 mm Hg)
  Log Koa (Koawin est  ): 7.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-006 
       Octanol/air (Koa) model:  6.35E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.97E-005 
       Mackay model           :  0.000176 
       Octanol/air (Koa) model:  0.000508 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.7442 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.037 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.61
      Log Koc:  1.824 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.823E-004  L/mol-sec
  Kb Half-Life at pH 8:      32.188  years  
  Kb Half-Life at pH 7:     321.879  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.527 (BCF = 33.65)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  7.33E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1112  hours   (46.32 days)
    Half-Life from Model Lake : 1.225E+004  hours   (510.2 days)

 Removal In Wastewater Treatment:
    Total removal:               4.90  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0974          2.07         1000       
   Water     20.1            900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  0.36            8.1e+003     0          
     Persistence Time: 1e+003 hr




                    

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