ChemSpider 2D Image | MFCD01184612 | C22H27NO4

MFCD01184612

  • Molecular FormulaC22H27NO4
  • Average mass369.454 Da
  • Monoisotopic mass369.194000 Da
  • ChemSpider ID852377

More details:

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

4-(2-(4-ISOPROPYL-PHENOXY)-ACETYLAMINO)-BENZOIC ACID ISOBUTYL ESTER
4-{[2-(4-Isopropylphénoxy)acétyl]amino}benzoate d'isobutyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2-[4-(1-methylethyl)phenoxy]acetyl]amino]-, 2-methylpropyl ester [ACD/Index Name]
Isobutyl 4-{[(4-isopropylphenoxy)acetyl]amino}benzoate [ACD/IUPAC Name]
Isobutyl-4-{[(4-isopropylphenoxy)acetyl]amino}benzoat [German] [ACD/IUPAC Name]
MFCD01184612
2-methylpropyl 4-{2-[4-(methylethyl)phenoxy]acetylamino}benzoate
2-methylpropyl 4-{2-[4-(propan-2-yl)phenoxy]acetamido}benzoate
isobutyl 4-(2-(4-isopropylphenoxy)acetamido)benzoate

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

ZINC00629884 [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: 549.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.0±3.0 kJ/mol
Flash Point: 286.3±28.7 °C
Index of Refraction: 1.562
Molar Refractivity: 106.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.19
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2734.05
ACD/KOC (pH 5.5): 10038.33
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2734.04
ACD/KOC (pH 7.4): 10038.28
Polar Surface Area: 65 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 328.8±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-010  (Modified Grain method)
    Subcooled liquid VP: 1.81E-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):  0.04194
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30529 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.54E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.936E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -9.645  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1426
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3357  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7577  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3844
   Biowin6 (MITI Non-Linear Model):   0.1939
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6589
 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):  2.41E-006 Pa (1.81E-008 mm Hg)
  Log Koa (Koawin est  ): 15.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24 
       Octanol/air (Koa) model:  881 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.9977 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.131 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8199
      Log Koc:  3.914 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.058E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.067  years  
  Kb Half-Life at pH 7:      10.671  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.854 (BCF = 7151)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  5.54E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.031E+008  hours   (8.464E+006 days)
    Half-Life from Model Lake : 2.216E+009  hours   (9.233E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       0.0016          6.26         1000       
   Water     3.59            900          1000       
   Soil      50              1.8e+003     1000       
   Sediment  46.4            8.1e+003     0          
     Persistence Time: 3.26e+003 hr

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