ChemSpider 2D Image | 3-{[4-(4-Chloro-2-methylphenoxy)butanoyl]amino}-3-(4-isopropoxyphenyl)propanoic acid | C23H28ClNO5

3-{[4-(4-Chloro-2-methylphenoxy)butanoyl]amino}-3-(4-isopropoxyphenyl)propanoic acid

  • Molecular FormulaC23H28ClNO5
  • Average mass433.925 Da
  • Monoisotopic mass433.165588 Da
  • ChemSpider ID2624054

More details:

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

3-{[4-(4-Chlor-2-methylphenoxy)butanoyl]amino}-3-(4-isopropoxyphenyl)propansäure [German] [ACD/IUPAC Name]
3-{[4-(4-Chloro-2-methylphenoxy)butanoyl]amino}-3-(4-isopropoxyphenyl)propanoic acid [ACD/IUPAC Name]
Acide 3-{[4-(4-chloro-2-méthylphénoxy)butanoyl]amino}-3-(4-isopropoxyphényl)propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, β-[[4-(4-chloro-2-methylphenoxy)-1-oxobutyl]amino]-4-(1-methylethoxy)- [ACD/Index Name]
3-[4-(4-CHLORO-2-METHYLPHENOXY)BUTANAMIDO]-3-(4-ISOPROPOXYPHENYL)PROPANOIC ACID
3-[4-(4-CHLORO-2-METHYLPHENOXY)BUTANAMIDO]-3-[4-(PROPAN-2-YLOXY)PHENYL]PROPANOIC ACID
3-[4-(4-chloro-2-methylphenoxy)butanoylamino]-3-[4-(methylethoxy)phenyl]propanoic acid
3-[4-(4-Chloro-2-methyl-phenoxy)-butyrylamino]-3-(4-isopropoxy-phenyl)-propionic acid
3-{[4-(4-chloro-2-methylphenoxy)butanoyl]amino}-3-[4-(propan-2-yloxy)phenyl]propanoic acid

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

A2998/0126306 [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: 654.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.3±3.0 kJ/mol
Flash Point: 349.7±31.5 °C
Index of Refraction: 1.558
Molar Refractivity: 116.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 53.45
ACD/KOC (pH 5.5): 253.41
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.27
Polar Surface Area: 85 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 360.1±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-013  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  0.08488
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44555 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 :   1.27E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.092E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -15.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9599
   Biowin2 (Non-Linear Model)     :   0.9623
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1529  (months      )
   Biowin4 (Primary Survey Model) :   3.7330  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3627
   Biowin6 (MITI Non-Linear Model):   0.0768
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8190
 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):  1.4E-008 Pa (1.05E-010 mm Hg)
  Log Koa (Koawin est  ): 20.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  214 
       Octanol/air (Koa) model:  5.82E+007 
   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 =  83.1621 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.543 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    :  1.668E+004
      Log Koc:  4.222 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.603E+013  hours   (4.001E+012 days)
    Half-Life from Model Lake : 1.048E+015  hours   (4.365E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              80.36  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.67  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       7.11e-007       3.09         1000       
   Water     5.8             1.44e+003    1000       
   Soil      72.7            2.88e+003    1000       
   Sediment  21.5            1.3e+004     0          
     Persistence Time: 3.62e+003 hr

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