ChemSpider 2D Image | 4-[Acetyl(phenyl)amino]-2,6-diisopropylphenyl acetate | C22H27NO3

4-[Acetyl(phenyl)amino]-2,6-diisopropylphenyl acetate

  • Molecular FormulaC22H27NO3
  • Average mass353.455 Da
  • Monoisotopic mass353.199097 Da
  • ChemSpider ID469535

More details:

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

17784-22-4 [RN]
4-[Acetyl(phenyl)amino]-2,6-diisopropylphenyl acetate [ACD/IUPAC Name]
4-[Acetyl(phenyl)amino]-2,6-diisopropylphenyl-acetat [German] [ACD/IUPAC Name]
Acetamide, N-[4-(acetyloxy)-3,5-bis(1-methylethyl)phenyl]-N-phenyl- [ACD/Index Name]
Acétate de 4-[acétyl(phényl)amino]-2,6-diisopropylphényle [French] [ACD/IUPAC Name]
Acetic acid 4-(acetyl-phenyl-amino)-2,6-diisopropyl-phenyl ester
N-[4-(Acetyloxy)-3,5-bis(1-methylethyl)phenyl]-N-phenylacetamide
4-(Acetylanilino)-2,6-diisopropylphenyl acetate
Acetic acid, [4-(acetyl)(phenyl)amino-3,5-diisopropyl]phenyl ester

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

AG-690/33068051 [DBID]
BAS 00105015 [DBID]
BIM-0026059.P001 [DBID]
CBMicro_026210 [DBID]
ZINC00825937 [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: 513.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 264.3±30.1 °C
Index of Refraction: 1.557
Molar Refractivity: 104.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 756.17
ACD/KOC (pH 5.5): 4000.53
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 756.17
ACD/KOC (pH 7.4): 4000.53
Polar Surface Area: 47 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 325.4±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.79E-009  (Modified Grain method)
    Subcooled liquid VP: 3.78E-007 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):  1.066
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4754 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.271E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -7.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2010
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3764  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6400  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1714
   Biowin6 (MITI Non-Linear Model):   0.0540
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6499
 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):  5.04E-005 Pa (3.78E-007 mm Hg)
  Log Koa (Koawin est  ): 11.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0595 
       Octanol/air (Koa) model:  0.0993 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.683 
       Mackay model           :  0.826 
       Octanol/air (Koa) model:  0.888 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.4432 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.875 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.754 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.671E+004
      Log Koc:  4.223 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.760E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.907  days   
  Kb Half-Life at pH 7:      29.066  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.675 (BCF = 473.2)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.591E+005  hours   (3.163E+004 days)
    Half-Life from Model Lake : 8.282E+006  hours   (3.451E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.0295          3.75         1000       
   Water     11.4            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  6.5             8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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