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Search term: C10H12ClNO2 (Found by molecular formula)

ChemSpider 2D Image | ETHYL (4-CHLOROANILINO)ACETATE | C10H12ClNO2

ETHYL (4-CHLOROANILINO)ACETATE

  • Molecular FormulaC10H12ClNO2
  • Average mass213.661 Da
  • Monoisotopic mass213.055649 Da
  • ChemSpider ID267490

More details:






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

ETHYL (4-CHLOROANILINO)ACETATE
Ethyl N-(4-chlorophenyl)glycinate [ACD/IUPAC Name]
Ethyl-N-(4-chlorphenyl)glycinat [German] [ACD/IUPAC Name]
Glycine, N-(4-chlorophenyl)-, ethyl ester [ACD/Index Name]
MFCD00461430 [MDL number]
N-(4-Chlorophényl)glycinate d'éthyle [French] [ACD/IUPAC Name]
[2521-89-3]
2-(4-chloroanilino)acetic acid ethyl ester
2521-89-3 [RN]
2610-69-7 [RN]
More...

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

NSC190326 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 321.8±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.4±3.0 kJ/mol
Flash Point: 148.4±20.9 °C
Index of Refraction: 1.563
Molar Refractivity: 56.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.80
ACD/KOC (pH 5.5): 477.41
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.80
ACD/KOC (pH 7.4): 477.46
Polar Surface Area: 38 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 173.8±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000973  (Modified Grain method)
    Subcooled liquid VP: 0.00291 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):  404.1
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1327.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.769E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -5.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4038
   Biowin2 (Non-Linear Model)     :   0.5329
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5257  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4947  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4008
   Biowin6 (MITI Non-Linear Model):   0.2170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0815
 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):  0.388 Pa (0.00291 mm Hg)
  Log Koa (Koawin est  ): 7.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.73E-006 
       Octanol/air (Koa) model:  6.14E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000279 
       Mackay model           :  0.000618 
       Octanol/air (Koa) model:  0.000491 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.8093 E-12 cm3/molecule-sec
      Half-Life =     0.636 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000449 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.89
      Log Koc:  1.986 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.548E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.182  days   
  Kb Half-Life at pH 7:      51.818  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.071 (BCF = 11.77)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4390  hours   (182.9 days)
    Half-Life from Model Lake : 4.802E+004  hours   (2001 days)

 Removal In Wastewater Treatment:
    Total removal:               2.65  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.494           15.3         1000       
   Water     23.7            900          1000       
   Soil      75.6            1.8e+003     1000       
   Sediment  0.138           8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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