ChemSpider 2D Image | 2-[(2-Isopropylphenyl)amino]-2-oxoethyl 2-methoxybenzoate | C19H21NO4

2-[(2-Isopropylphenyl)amino]-2-oxoethyl 2-methoxybenzoate

  • Molecular FormulaC19H21NO4
  • Average mass327.374 Da
  • Monoisotopic mass327.147064 Da
  • ChemSpider ID633049

More details:






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

2-[(2-Isopropylphenyl)amino]-2-oxoethyl 2-methoxybenzoate [ACD/IUPAC Name]
2-[(2-Isopropylphenyl)amino]-2-oxoethyl-2-methoxybenzoat [German] [ACD/IUPAC Name]
2-Méthoxybenzoate de 2-[(2-isopropylphényl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-methoxy-, 2-[[2-(1-methylethyl)phenyl]amino]-2-oxoethyl ester [ACD/Index Name]
{N-[2-(methylethyl)phenyl]carbamoyl}methyl 2-methoxybenzoate
2-((2-isopropylphenyl)amino)-2-oxoethyl 2-methoxybenzoate
387397-50-4 [RN]
C19H21NO4

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

ZINC00131886 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 530.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 274.5±27.3 °C
Index of Refraction: 1.579
Molar Refractivity: 92.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 449.38
ACD/KOC (pH 5.5): 2756.40
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 449.39
ACD/KOC (pH 7.4): 2756.45
Polar Surface Area: 65 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 278.9±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-009  (Modified Grain method)
    Subcooled liquid VP: 9.1E-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):  7.583
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5919 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.817E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -10.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.584
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1626
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4287  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8184  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5104
   Biowin6 (MITI Non-Linear Model):   0.3637
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4395
 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):  1.21E-005 Pa (9.1E-008 mm Hg)
  Log Koa (Koawin est  ): 13.584
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.247 
       Octanol/air (Koa) model:  9.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.899 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.1182 E-12 cm3/molecule-sec
      Half-Life =     0.410 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.914 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.926 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1625
      Log Koc:  3.211 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.281E-002  L/mol-sec
  Kb Half-Life at pH 8:      86.434  days   
  Kb Half-Life at pH 7:       2.366  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.048 (BCF = 111.7)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.47E+008  hours   (1.862E+007 days)
    Half-Life from Model Lake : 4.876E+009  hours   (2.032E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       0.000246        9.83         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.984           8.1e+003     0          
     Persistence Time: 1.85e+003 hr




                    

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