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ChemSpider 2D Image | Ethyl N-ethylanthranilate | C11H15NO2

Ethyl N-ethylanthranilate

  • Molecular FormulaC11H15NO2
  • Average mass193.242 Da
  • Monoisotopic mass193.110275 Da
  • ChemSpider ID55831

More details:






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

2-(Éthylamino)benzoate d'éthyle [French] [ACD/IUPAC Name]
253-935-3 [EINECS]
38446-21-8 [RN]
Benzoic acid, 2-(ethylamino)-, ethyl ester [ACD/Index Name]
Ethyl (2-ethylaminophenyl)methanoate
Ethyl 2-(ethylamino)benzoate [ACD/IUPAC Name]
Ethyl N-ethylanthranilate
Ethyl O-(ethylamino)benzoate
Ethyl-2-(ethylamino)benzoat [German] [ACD/IUPAC Name]
2-ethylaminobenzoic acid ethyl ester
More...

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

DY1X596TSE [DBID]
UNII:DY1X596TSE [DBID]
UNII-DY1X596TSE [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 286.4±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.5±3.0 kJ/mol
Flash Point: 127.0±19.8 °C
Index of Refraction: 1.546
Molar Refractivity: 56.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 122.75
ACD/KOC (pH 5.5): 1087.71
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 123.18
ACD/KOC (pH 7.4): 1091.46
Polar Surface Area: 38 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 179.8±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00211  (Modified Grain method)
    Subcooled liquid VP: 0.00477 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):  27.22
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  293.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.75E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.971E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -5.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5960
   Biowin2 (Non-Linear Model)     :   0.9196
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7774  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6895  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4558
   Biowin6 (MITI Non-Linear Model):   0.3882
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2412
 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):  0.636 Pa (0.00477 mm Hg)
  Log Koa (Koawin est  ): 9.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.72E-006 
       Octanol/air (Koa) model:  0.00078 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00017 
       Mackay model           :  0.000377 
       Octanol/air (Koa) model:  0.0587 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.3050 E-12 cm3/molecule-sec
      Half-Life =     0.440 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.281 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000274 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  105.8
      Log Koc:  2.024 

 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 = 2.222 (BCF = 166.6)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  4.75E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.714E+004  hours   (714 days)
    Half-Life from Model Lake : 1.871E+005  hours   (7794 days)

 Removal In Wastewater Treatment:
    Total removal:              21.48  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       0.425           10.6         1000       
   Water     19.6            360          1000       
   Soil      78.3            720          1000       
   Sediment  1.59            3.24e+003    0          
     Persistence Time: 605 hr




                    

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