ChemSpider 2D Image | Benzyl 2-{4-[(2,6-diisopropylphenyl)carbamoyl]phenoxy}propanoate | C29H33NO4

Benzyl 2-{4-[(2,6-diisopropylphenyl)carbamoyl]phenoxy}propanoate

  • Molecular FormulaC29H33NO4
  • Average mass459.577 Da
  • Monoisotopic mass459.240967 Da
  • ChemSpider ID2072131

More details:

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

2-{4-[(2,6-Diisopropylphényl)carbamoyl]phénoxy}propanoate de benzyle [French] [ACD/IUPAC Name]
Benzyl 2-{4-[(2,6-diisopropylphenyl)carbamoyl]phenoxy}propanoate [ACD/IUPAC Name]
Benzyl-2-{4-[(2,6-diisopropylphenyl)carbamoyl]phenoxy}propanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-[4-[[[2,6-bis(1-methylethyl)phenyl]amino]carbonyl]phenoxy]-, phenylmethyl ester [ACD/Index Name]
634164-55-9 [RN]
benzyl 2-(4-((2,6-diisopropylphenyl)carbamoyl)phenoxy)propanoate
phenylmethyl 2-(4-{N-[2,6-bis(methylethyl)phenyl]carbamoyl}phenoxy)propanoate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 522.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 269.6±30.1 °C
Index of Refraction: 1.584
Molar Refractivity: 136.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.85
ACD/LogD (pH 5.5): 6.13
ACD/BCF (pH 5.5): 26641.11
ACD/KOC (pH 5.5): 51214.79
ACD/LogD (pH 7.4): 6.13
ACD/BCF (pH 7.4): 26641.08
ACD/KOC (pH 7.4): 51214.73
Polar Surface Area: 65 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 406.5±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) =  6.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-013  (Modified Grain method)
    Subcooled liquid VP: 9.43E-011 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):  0.006137
       log Kow used: 6.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00014674 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.94E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.700E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.23  (KowWin est)
  Log Kaw used:  -10.695  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2824
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0837  (months      )
   Biowin4 (Primary Survey Model) :   3.5640  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0148
   Biowin6 (MITI Non-Linear Model):   0.0141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0427
 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):  1.26E-008 Pa (9.43E-011 mm Hg)
  Log Koa (Koawin est  ): 16.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  239 
       Octanol/air (Koa) model:  2.07E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.3077 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.454 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.18E+005
      Log Koc:  5.338 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.006E-001  L/mol-sec
  Kb Half-Life at pH 8:      20.025  days   
  Kb Half-Life at pH 7:     200.254  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.101 (BCF = 1.261e+004)
       log Kow used: 6.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.94E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.541E+009  hours   (1.059E+008 days)
    Half-Life from Model Lake : 2.772E+010  hours   (1.155E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.92  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.15  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       0.0136          4.91         1000       
   Water     2.06            1.44e+003    1000       
   Soil      44              2.88e+003    1000       
   Sediment  53.9            1.3e+004     0          
     Persistence Time: 5.09e+003 hr

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