ChemSpider 2D Image | 5-{[2-Chloro-6-(4-methoxyphenoxy)benzyl]amino}-3,3-dimethyl-5-oxopentanoic acid | C21H24ClNO5

5-{[2-Chloro-6-(4-methoxyphenoxy)benzyl]amino}-3,3-dimethyl-5-oxopentanoic acid

  • Molecular FormulaC21H24ClNO5
  • Average mass405.872 Da
  • Monoisotopic mass405.134308 Da
  • ChemSpider ID2090735

More details:

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

5-{[2-Chlor-6-(4-methoxyphenoxy)benzyl]amino}-3,3-dimethyl-5-oxopentansäure [German] [ACD/IUPAC Name]
5-{[2-Chloro-6-(4-methoxyphenoxy)benzyl]amino}-3,3-dimethyl-5-oxopentanoic acid [ACD/IUPAC Name]
Acide 5-{[2-chloro-6-(4-méthoxyphénoxy)benzyl]amino}-3,3-diméthyl-5-oxopentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 5-[[[2-chloro-6-(4-methoxyphenoxy)phenyl]methyl]amino]-3,3-dimethyl-5-oxo- [ACD/Index Name]
4-({[2-chloro-6-(4-methoxyphenoxy)phenyl]methyl}carbamoyl)-3,3-dimethylbutanoic acid

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

Density: 1.2±0.1 g/cm3
Boiling Point: 615.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.0±3.0 kJ/mol
Flash Point: 326.1±31.5 °C
Index of Refraction: 1.564
Molar Refractivity: 106.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 98.32
ACD/KOC (pH 5.5): 514.85
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 1.55
ACD/KOC (pH 7.4): 8.12
Polar Surface Area: 85 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 328.4±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-012  (Modified Grain method)
    Subcooled liquid VP: 3.64E-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):  0.9577
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7104 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.39E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.918E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -14.746  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7346
   Biowin2 (Non-Linear Model)     :   0.7921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0777  (months      )
   Biowin4 (Primary Survey Model) :   3.6886  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3786
   Biowin6 (MITI Non-Linear Model):   0.0623
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7876
 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):  4.85E-008 Pa (3.64E-010 mm Hg)
  Log Koa (Koawin est  ): 18.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  61.8 
       Octanol/air (Koa) model:  1.57E+006 
   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 =  33.7542 E-12 cm3/molecule-sec
      Half-Life =     0.317 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.803 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    :  4655
      Log Koc:  3.668 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  4.39E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.687E+013  hours   (1.12E+012 days)
    Half-Life from Model Lake : 2.931E+014  hours   (1.221E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       8.26e-007       7.61         1000       
   Water     8.41            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.92            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

Click to predict properties on the Chemicalize site


Advertisement