ChemSpider 2D Image | Butyl 4-{[(2,3-dimethylphenoxy)acetyl]amino}benzoate | C21H25NO4

Butyl 4-{[(2,3-dimethylphenoxy)acetyl]amino}benzoate

  • Molecular FormulaC21H25NO4
  • Average mass355.427 Da
  • Monoisotopic mass355.178345 Da
  • ChemSpider ID1278210

More details:






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

4-{[2-(2,3-Diméthylphénoxy)acétyl]amino}benzoate de butyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2-(2,3-dimethylphenoxy)acetyl]amino]-, butyl ester [ACD/Index Name]
Butyl 4-{[(2,3-dimethylphenoxy)acetyl]amino}benzoate [ACD/IUPAC Name]
Butyl-4-{[(2,3-dimethylphenoxy)acetyl]amino}benzoat [German] [ACD/IUPAC Name]
butyl 4-(2-(2,3-dimethylphenoxy)acetamido)benzoate
butyl 4-[2-(2,3-dimethylphenoxy)acetylamino]benzoate
C21H25NO4

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

ZINC01779710 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 555.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 289.9±30.1 °C
Index of Refraction: 1.571
Molar Refractivity: 102.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.95
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 2071.59
ACD/KOC (pH 5.5): 8230.13
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 2071.58
ACD/KOC (pH 7.4): 8230.09
Polar Surface Area: 65 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 310.9±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) =  5.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-010  (Modified Grain method)
    Subcooled liquid VP: 1.57E-008 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):  0.08991
       log Kow used: 5.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36991 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.334E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.63  (KowWin est)
  Log Kaw used:  -9.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3123
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5902  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9784  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6588
   Biowin6 (MITI Non-Linear Model):   0.5280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0868
 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):  2.09E-006 Pa (1.57E-008 mm Hg)
  Log Koa (Koawin est  ): 15.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43 
       Octanol/air (Koa) model:  738 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.9438 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.566 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5414
      Log Koc:  3.733 

 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 = 3.633 (BCF = 4293)
       log Kow used: 5.63 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.181E+008  hours   (1.325E+007 days)
    Half-Life from Model Lake :  3.47E+009  hours   (1.446E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              89.71  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.96  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       0.00129         3.13         1000       
   Water     4.81            900          1000       
   Soil      56.1            1.8e+003     1000       
   Sediment  39.1            8.1e+003     0          
     Persistence Time: 2.9e+003 hr




                    

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