ChemSpider 2D Image | N-Acetyl Benzocaine | C11H13NO3

N-Acetyl Benzocaine

  • Molecular FormulaC11H13NO3
  • Average mass207.226 Da
  • Monoisotopic mass207.089539 Da
  • ChemSpider ID191154

More details:

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

(1E)-N-[4-(Ethoxycarbonyl)phenyl]ethanimidic acid [ACD/IUPAC Name]
(1E)-N-[4-(Ethoxycarbonyl)phenyl]ethanimidsäure [German] [ACD/IUPAC Name]
4-(Acetylamino)-benzoic acid ethyl ester
4-Acétamidobenzoate d'éthyle [French] [ACD/IUPAC Name]
5338-44-3 [RN]
Acide (1E)-N-[4-(éthoxycarbonyl)phényl]éthanimidique [French] [ACD/IUPAC Name]
Benzoic acid, 4-(acetylamino)-, ethyl ester [ACD/Index Name]
Benzoic acid, 4-[[(1E)-1-hydroxyethylidene]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-acetamidobenzoate [ACD/IUPAC Name]
Ethyl-4-acetamidobenzoat [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS020057 [DBID]
AIDS-020057 [DBID]
NSC28987 [DBID]
NSC3160 [DBID]
ZINC00142827 [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: 360.6±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 171.9±28.4 °C
Index of Refraction: 1.522
Molar Refractivity: 56.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 12.23
ACD/KOC (pH 5.5): 191.37
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 10.48
ACD/KOC (pH 7.4): 163.93
Polar Surface Area: 59 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 37.9±7.0 dyne/cm
Molar Volume: 185.2±7.0 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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16E-006  (Modified Grain method)
    Subcooled liquid VP: 5.22E-005 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):  1118
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4961.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.28E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.015E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -8.666  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.486
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0332
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8272  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9831  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6491
   Biowin6 (MITI Non-Linear Model):   0.6951
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0748
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00696 Pa (5.22E-005 mm Hg)
  Log Koa (Koawin est  ): 10.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000431 
       Octanol/air (Koa) model:  0.00752 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0153 
       Mackay model           :  0.0333 
       Octanol/air (Koa) model:  0.376 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.7775 E-12 cm3/molecule-sec
      Half-Life =     1.851 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.216 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0243 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.93
      Log Koc:  1.518 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.702 (BCF = 5.04)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  5.28E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.596E+007  hours   (6.651E+005 days)
    Half-Life from Model Lake : 1.741E+008  hours   (7.256E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.00106         44.4         1000       
   Water     24.9            360          1000       
   Soil      75              720          1000       
   Sediment  0.0739          3.24e+003    0          
     Persistence Time: 689 hr

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