ChemSpider 2D Image | Ethyl 4-amino-2-chlorobenzoate | C9H10ClNO2

Ethyl 4-amino-2-chlorobenzoate

  • Molecular FormulaC9H10ClNO2
  • Average mass199.634 Da
  • Monoisotopic mass199.040009 Da
  • ChemSpider ID11216794

More details:






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

4-Amino-2-chlorobenzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-amino-2-chloro-, ethyl ester [ACD/Index Name]
Ethyl 4-amino-2-chlorobenzoate [ACD/IUPAC Name]
Ethyl-4-amino-2-chlorbenzoat [German] [ACD/IUPAC Name]
MFCD09034640 [MDL number]
[16017-69-9]
16017-69-9 [RN]
3-Chloro-4-(ethoxycarbonyl)aniline
4-Amino-2-chlorobenzoic acid ethyl ester
4-Amino-2-chloro-benzoic acid ethyl ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 344.5±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.8±3.0 kJ/mol
Flash Point: 162.1±22.3 °C
Index of Refraction: 1.569
Molar Refractivity: 51.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 49.72
ACD/KOC (pH 5.5): 570.11
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 49.72
ACD/KOC (pH 7.4): 570.16
Polar Surface Area: 52 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 158.1±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00042  (Modified Grain method)
    Subcooled liquid VP: 0.00155 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):  360.8
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  445.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-008  atm-m3/mole
   Group Method:   8.48E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.058E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -6.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.746
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4105
   Biowin2 (Non-Linear Model)     :   0.5820
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5567  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5149  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3849
   Biowin6 (MITI Non-Linear Model):   0.1935
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0120
 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):  0.207 Pa (0.00155 mm Hg)
  Log Koa (Koawin est  ): 8.746
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E-005 
       Octanol/air (Koa) model:  0.000137 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000524 
       Mackay model           :  0.00116 
       Octanol/air (Koa) model:  0.0108 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.1410 E-12 cm3/molecule-sec
      Half-Life =     0.409 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.910 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000842 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.99
      Log Koc:  1.806 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.399E-003  L/mol-sec
  Kb Half-Life at pH 8:       9.156  years  
  Kb Half-Life at pH 7:      91.557  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.180 (BCF = 15.15)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.755E+004  hours   (4065 days)
    Half-Life from Model Lake : 1.064E+006  hours   (4.435E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       0.0611          9.82         1000       
   Water     17.6            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.13            8.1e+003     0          
     Persistence Time: 1.48e+003 hr




                    

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