ChemSpider 2D Image | 2-[(2,4-Dimethylphenyl)amino]-2-oxoethyl 4-(2,3-dimethylphenoxy)butanoate | C22H27NO4

2-[(2,4-Dimethylphenyl)amino]-2-oxoethyl 4-(2,3-dimethylphenoxy)butanoate

  • Molecular FormulaC22H27NO4
  • Average mass369.454 Da
  • Monoisotopic mass369.194000 Da
  • ChemSpider ID1281484

More details:

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

2-[(2,4-Dimethylphenyl)amino]-2-oxoethyl 4-(2,3-dimethylphenoxy)butanoate [ACD/IUPAC Name]
2-[(2,4-Dimethylphenyl)amino]-2-oxoethyl-4-(2,3-dimethylphenoxy)butanoat [German] [ACD/IUPAC Name]
4-(2,3-Diméthylphénoxy)butanoate de 2-[(2,4-diméthylphényl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
Butanoic acid, 4-(2,3-dimethylphenoxy)-, 2-[(2,4-dimethylphenyl)amino]-2-oxoethyl ester [ACD/Index Name]
[N-(2,4-dimethylphenyl)carbamoyl]methyl 4-(2,3-dimethylphenoxy)butanoate
2-((2,4-dimethylphenyl)amino)-2-oxoethyl 4-(2,3-dimethylphenoxy)butanoate

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

ZINC01787503 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 560.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 292.6±30.1 °C
Index of Refraction: 1.567
Molar Refractivity: 106.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 2669.59
ACD/KOC (pH 5.5): 9868.05
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2669.87
ACD/KOC (pH 7.4): 9869.08
Polar Surface Area: 65 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 325.5±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.16E-011  (Modified Grain method)
    Subcooled liquid VP: 7.98E-009 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):  0.2586
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.086042 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.158E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -10.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3066
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1112  (months      )
   Biowin4 (Primary Survey Model) :   3.5521  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6914
   Biowin6 (MITI Non-Linear Model):   0.5454
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3376
 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):  1.06E-006 Pa (7.98E-009 mm Hg)
  Log Koa (Koawin est  ): 15.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.82 
       Octanol/air (Koa) model:  498 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.5259 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.277 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8370
      Log Koc:  3.923 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.540E-001  L/mol-sec
  Kb Half-Life at pH 8:      52.081  days   
  Kb Half-Life at pH 7:       1.426  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.142 (BCF = 1387)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.537E+008  hours   (3.974E+007 days)
    Half-Life from Model Lake :  1.04E+010  hours   (4.335E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       0.000744        2.55         1000       
   Water     6.23            1.44e+003    1000       
   Soil      75.2            2.88e+003    1000       
   Sediment  18.6            1.3e+004     0          
     Persistence Time: 3.46e+003 hr

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