ChemSpider 2D Image | Methyl 2-({[4-(2-phenyl-2-propanyl)phenoxy]acetyl}amino)benzoate | C25H25NO4

Methyl 2-({[4-(2-phenyl-2-propanyl)phenoxy]acetyl}amino)benzoate

  • Molecular FormulaC25H25NO4
  • Average mass403.470 Da
  • Monoisotopic mass403.178345 Da
  • ChemSpider ID859529

More details:

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

2-({2-[4-(2-Phényl-2-propanyl)phénoxy]acétyl}amino)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[2-[4-(1-methyl-1-phenylethyl)phenoxy]acetyl]amino]-, methyl ester [ACD/Index Name]
Methyl 2-({[4-(2-phenyl-2-propanyl)phenoxy]acetyl}amino)benzoate [ACD/IUPAC Name]
Methyl 2-({[4-(2-phenylpropan-2-yl)phenoxy]acetyl}amino)benzoate
Methyl-2-({[4-(2-phenyl-2-propanyl)phenoxy]acetyl}amino)benzoat [German] [ACD/IUPAC Name]
307537-84-4 [RN]
AC1LKJS7
AEMGXUNGGHHACP-UHFFFAOYSA-N
AGN-PC-0JZ2PY
AKOS001642399
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-906/40928135 [DBID]
EU-0074535 [DBID]
ZINC00645414 [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: 599.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.2±3.0 kJ/mol
    Flash Point: 316.2±30.1 °C
    Index of Refraction: 1.598
    Molar Refractivity: 116.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.98
    ACD/LogD (pH 5.5): 5.80
    ACD/BCF (pH 5.5): 15203.48
    ACD/KOC (pH 5.5): 34278.54
    ACD/LogD (pH 7.4): 5.80
    ACD/BCF (pH 7.4): 15203.41
    ACD/KOC (pH 7.4): 34278.39
    Polar Surface Area: 65 Å2
    Polarizability: 46.3±0.5 10-24cm3
    Surface Tension: 45.9±3.0 dyne/cm
    Molar Volume: 342.1±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) =  6.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06E-012  (Modified Grain method)
    Subcooled liquid VP: 8.6E-010 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):  0.0193
       log Kow used: 6.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.04382 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.117E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.06  (KowWin est)
  Log Kaw used:  -11.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0159
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1453  (months      )
   Biowin4 (Primary Survey Model) :   3.6286  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4025
   Biowin6 (MITI Non-Linear Model):   0.1172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9513
 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):  1.15E-007 Pa (8.6E-010 mm Hg)
  Log Koa (Koawin est  ): 17.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.2 
       Octanol/air (Koa) model:  3.61E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.9078 E-12 cm3/molecule-sec
      Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.299 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.582E+004
      Log Koc:  4.747 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.970 (BCF = 9322)
       log Kow used: 6.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.157E+009  hours   (2.566E+008 days)
    Half-Life from Model Lake : 6.717E+010  hours   (2.799E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.39  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.62  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       0.000798        6.6          1000       
   Water     2.26            1.44e+003    1000       
   Soil      49.3            2.88e+003    1000       
   Sediment  48.5            1.3e+004     0          
     Persistence Time: 5.3e+003 hr

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