ChemSpider 2D Image | MFCD01918250 | C13H16ClNO4

MFCD01918250

  • Molecular FormulaC13H16ClNO4
  • Average mass285.723 Da
  • Monoisotopic mass285.076782 Da
  • ChemSpider ID627159

More details:

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

5-Chloro-4-(isobutyrylamino)-2-méthoxybenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 5-chloro-2-methoxy-4-[(2-methyl-1-oxopropyl)amino]-, methyl ester [ACD/Index Name]
Methyl 5-chloro-4-(isobutyrylamino)-2-methoxybenzoate [ACD/IUPAC Name]
Methyl-5-chlor-4-(isobutyrylamino)-2-methoxybenzoat [German] [ACD/IUPAC Name]
MFCD01918250
302575-02-6 [RN]
methyl 5-chloro-2-methoxy-4-(2-methylpropanamido)benzoate
methyl 5-chloro-2-methoxy-4-(2-methylpropanoylamino)benzoate
methyl 5-chloro-2-methoxy-4-[(2-methylpropanoyl)amino]benzoate
methyl 5-chloro-4-isobutyramido-2-methoxybenzoate

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

ZINC00118126 [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: 451.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 226.5±28.7 °C
Index of Refraction: 1.549
Molar Refractivity: 73.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 59.17
ACD/KOC (pH 5.5): 645.76
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 59.17
ACD/KOC (pH 7.4): 645.76
Polar Surface Area: 65 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 229.8±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-007  (Modified Grain method)
    Subcooled liquid VP: 3.82E-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):  132.3
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  318.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.779E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -9.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9453
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3890  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7817  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5013
   Biowin6 (MITI Non-Linear Model):   0.2556
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4592
 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):  0.000509 Pa (3.82E-006 mm Hg)
  Log Koa (Koawin est  ): 12.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00589 
       Octanol/air (Koa) model:  0.491 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.175 
       Mackay model           :  0.32 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.4082 E-12 cm3/molecule-sec
      Half-Life =     0.652 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.822 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.248 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  65.42
      Log Koc:  1.816 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.392E-001  L/mol-sec
  Kb Half-Life at pH 8:      33.534  days   
  Kb Half-Life at pH 7:     335.338  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.149 (BCF = 14.08)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.224E+008  hours   (1.343E+007 days)
    Half-Life from Model Lake : 3.517E+009  hours   (1.465E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       3.3e-005        15.6         1000       
   Water     17.1            900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  0.117           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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