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ChemSpider 2D Image | Isopropyl [4-(benzylcarbamoyl)phenoxy]acetate | C19H21NO4

Isopropyl [4-(benzylcarbamoyl)phenoxy]acetate

  • Molecular FormulaC19H21NO4
  • Average mass327.374 Da
  • Monoisotopic mass327.147064 Da
  • ChemSpider ID639462

More details:

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

[4-(Benzylcarbamoyl)phénoxy]acétate d'isopropyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[4-[[(phenylmethyl)amino]carbonyl]phenoxy]-, 1-methylethyl ester [ACD/Index Name]
Isopropyl [4-(benzylcarbamoyl)phenoxy]acetate [ACD/IUPAC Name]
Isopropyl-[4-(benzylcarbamoyl)phenoxy]acetat [German] [ACD/IUPAC Name]
686280-73-9 [RN]
isopropyl {4-[(benzylamino)carbonyl]phenoxy}acetate
isopropyl 2-(4-(benzylcarbamoyl)phenoxy)acetate
methylethyl 2-{4-[N-benzylcarbamoyl]phenoxy}acetate

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

ZINC00145860 [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: 507.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 260.9±27.3 °C
Index of Refraction: 1.555
Molar Refractivity: 91.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 245.58
ACD/KOC (pH 5.5): 1788.56
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 245.58
ACD/KOC (pH 7.4): 1788.56
Polar Surface Area: 65 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 284.4±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) =  3.44

 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):  9.733
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.8024 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.90E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.311E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -10.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.990
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2360
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5256  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8918  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4216
   Biowin6 (MITI Non-Linear Model):   0.2798
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3290
 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  ): 13.990
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.247 
       Octanol/air (Koa) model:  24 
   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 =  38.9821 E-12 cm3/molecule-sec
      Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.293 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    :  3049
      Log Koc:  3.484 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.161E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.538  days   
  Kb Half-Life at pH 7:      25.379  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.950 (BCF = 89.19)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  6.9E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.535E+009  hours   (6.397E+007 days)
    Half-Life from Model Lake : 1.675E+010  hours   (6.979E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       7.2e-005        6.59         1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.736           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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