ChemSpider 2D Image | Butyl 4-[(chloroacetyl)amino]benzoate | C13H16ClNO3

Butyl 4-[(chloroacetyl)amino]benzoate

  • Molecular FormulaC13H16ClNO3
  • Average mass269.724 Da
  • Monoisotopic mass269.081879 Da
  • ChemSpider ID206649

More details:

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

4-[(2-Chloroacétyl)amino]benzoate de butyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(2-chloroacetyl)amino]-, butyl ester [ACD/Index Name]
Butyl 4-[(chloroacetyl)amino]benzoate [ACD/IUPAC Name]
Butyl-4-[(chloracetyl)amino]benzoat [German] [ACD/IUPAC Name]
[106214-24-8] [RN]
106214-24-8 [RN]
116489-97-5 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
benzoic acid, 4-[(chloroacetyl)amino], butyl ester
benzoic acid, 4-[(chloroacetyl)amino]-, butyl ester
More...

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

NSC39575 [DBID]
ZINC01671438 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 439.8±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.7±3.0 kJ/mol
    Flash Point: 219.8±24.6 °C
    Index of Refraction: 1.555
    Molar Refractivity: 71.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.93
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 176.27
    ACD/KOC (pH 5.5): 1410.64
    ACD/LogD (pH 7.4): 3.26
    ACD/BCF (pH 7.4): 176.26
    ACD/KOC (pH 7.4): 1410.62
    Polar Surface Area: 55 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 45.1±3.0 dyne/cm
    Molar Volume: 221.3±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.52E-008  (Modified Grain method)
    Subcooled liquid VP: 2.52E-006 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):  23.63
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.725 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.430E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -8.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0005
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8143  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0614  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6121
   Biowin6 (MITI Non-Linear Model):   0.4133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2497
 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):  0.000336 Pa (2.52E-006 mm Hg)
  Log Koa (Koawin est  ): 12.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00893 
       Octanol/air (Koa) model:  0.44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.244 
       Mackay model           :  0.417 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.8473 E-12 cm3/molecule-sec
      Half-Life =     1.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.507 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.33 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  216.5
      Log Koc:  2.335 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.906 (BCF = 80.45)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.932E+007  hours   (1.221E+006 days)
    Half-Life from Model Lake : 3.198E+008  hours   (1.333E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       0.000802        29           1000       
   Water     16.3            360          1000       
   Soil      83.2            720          1000       
   Sediment  0.567           3.24e+003    0          
     Persistence Time: 782 hr

    Click to predict properties on the Chemicalize site


    Advertisement