ChemSpider 2D Image | Methyl 4-[(4-chlorobutanoyl)amino]benzoate | C12H14ClNO3

Methyl 4-[(4-chlorobutanoyl)amino]benzoate

  • Molecular FormulaC12H14ClNO3
  • Average mass255.697 Da
  • Monoisotopic mass255.066223 Da
  • ChemSpider ID1362920

More details:

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

4-(4-Chloro-butyrylamino)-benzoic acid methyl ester
4-[(4-Chlorobutanoyl)amino]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(4-chloro-1-oxobutyl)amino]-, methyl ester [ACD/Index Name]
Methyl 4-[(4-chlorobutanoyl)amino]benzoate [ACD/IUPAC Name]
Methyl-4-[(4-chlorbutanoyl)amino]benzoat [German] [ACD/IUPAC Name]
353765-74-9 [RN]
AC1LVXVH
AC1Q43CM
AGN-PC-0K8IQO
CTK6H7655
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12572102 [DBID]
Enamine_004955 [DBID]
ZINC02027887 [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: 447.3±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.6±3.0 kJ/mol
    Flash Point: 224.3±24.6 °C
    Index of Refraction: 1.562
    Molar Refractivity: 66.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.78
    ACD/LogD (pH 5.5): 2.70
    ACD/BCF (pH 5.5): 66.19
    ACD/KOC (pH 5.5): 699.75
    ACD/LogD (pH 7.4): 2.70
    ACD/BCF (pH 7.4): 66.19
    ACD/KOC (pH 7.4): 699.75
    Polar Surface Area: 55 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 46.2±3.0 dyne/cm
    Molar Volume: 204.8±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-007  (Modified Grain method)
    Subcooled liquid VP: 4.85E-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):  141.4
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  558.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.330E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -8.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8988
   Biowin2 (Non-Linear Model)     :   0.9866
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5469  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8126  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6044
   Biowin6 (MITI Non-Linear Model):   0.4074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0421
 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):  0.000647 Pa (4.85E-006 mm Hg)
  Log Koa (Koawin est  ): 11.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00464 
       Octanol/air (Koa) model:  0.0904 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.144 
       Mackay model           :  0.271 
       Octanol/air (Koa) model:  0.878 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8162 E-12 cm3/molecule-sec
      Half-Life =     1.569 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.830 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.207 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  117.4
      Log Koc:  2.070 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.276 (BCF = 18.89)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.79E+007  hours   (1.579E+006 days)
    Half-Life from Model Lake : 4.135E+008  hours   (1.723E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       0.000243        37.7         1000       
   Water     15.4            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.144           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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