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Search term: MF = 'C_{13}H_{16}ClNO_{3}S'
ChemSpider 2D Image | Methyl N-(4-chlorobenzoyl)methioninate | C13H16ClNO3S

Methyl N-(4-chlorobenzoyl)methioninate

  • Molecular FormulaC13H16ClNO3S
  • Average mass301.789 Da
  • Monoisotopic mass301.053955 Da
  • ChemSpider ID2118638

More details:

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

Methionine, N-(4-chlorobenzoyl)-, methyl ester [ACD/Index Name]
Methyl N-(4-chlorobenzoyl)methioninate [ACD/IUPAC Name]
Methyl-N-(4-chlorbenzoyl)methioninat [German] [ACD/IUPAC Name]
N-(4-Chlorobenzoyl)méthioninate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
methyl 2-(4-chlorobenzamido)-4-(methylthio)butanoate
methyl 2-[(4-chlorophenyl)carbonylamino]-4-methylthiobutanoate
methyl 2-[(4-chlorophenyl)formamido]-4-(methylsulfanyl)butanoate
methyl N-[(4-chlorophenyl)carbonyl]methioninate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 488.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 248.9±28.7 °C
Index of Refraction: 1.555
Molar Refractivity: 77.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 79.16
ACD/KOC (pH 5.5): 795.34
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 79.16
ACD/KOC (pH 7.4): 795.34
Polar Surface Area: 81 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 242.1±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.3E-008  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  110.3
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  245.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.188E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -9.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8058
   Biowin2 (Non-Linear Model)     :   0.9701
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4117  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6814  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3727
   Biowin6 (MITI Non-Linear Model):   0.1424
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6169
 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):  0.000153 Pa (1.15E-006 mm Hg)
  Log Koa (Koawin est  ): 12.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0196 
       Octanol/air (Koa) model:  0.448 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.414 
       Mackay model           :  0.61 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.1355 E-12 cm3/molecule-sec
      Half-Life =     0.462 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.548 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.512 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  657.3
      Log Koc:  2.818 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.849E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.877  years  
  Kb Half-Life at pH 7:     118.766  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.136 (BCF = 13.68)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.159E+008  hours   (1.316E+007 days)
    Half-Life from Model Lake : 3.446E+009  hours   (1.436E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       5.27e-005       11.1         1000       
   Water     17.3            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  0.115           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

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