ChemSpider 2D Image | 2-(4-tert-Butylphenoxy)-7-(4-chlorophenyl)heptanoic acid | C23H29ClO3

2-(4-tert-Butylphenoxy)-7-(4-chlorophenyl)heptanoic acid

  • Molecular FormulaC23H29ClO3
  • Average mass388.928 Da
  • Monoisotopic mass388.180511 Da
  • ChemSpider ID151521

More details:

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

2-(4-tert-Butylphenoxy)-7-(4-chlorophenyl)heptanoic acid
7-(4-Chlorophenyl)-2-[4-(2-methyl-2-propanyl)phenoxy]heptanoic acid [ACD/IUPAC Name]
7-(4-Chlorphenyl)-2-[4-(2-methyl-2-propanyl)phenoxy]heptansäure [German] [ACD/IUPAC Name]
Acide 7-(4-chlorophényl)-2-[4-(2-méthyl-2-propanyl)phénoxy]heptanoïque [French] [ACD/IUPAC Name]
Benzeneheptanoic acid, 4-chloro-α-[4-(1,1-dimethylethyl)phenoxy]- [ACD/Index Name]
145096-13-5 [RN]
2-(4-(tert-Butyl)phenoxy)-7-(4-chlorophenyl)heptanoic acid
2-Tbupho-7-clph-7COOH
BM 13.1074
heptanoic acid, 2-(4-t-butylphenoxy)-7-(4-chlorophenyl)-

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

BM 131074 [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: 536.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 278.3±30.1 °C
Index of Refraction: 1.547
Molar Refractivity: 110.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.49
ACD/LogD (pH 5.5): 4.31
ACD/BCF (pH 5.5): 322.70
ACD/KOC (pH 5.5): 499.48
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 14.11
ACD/KOC (pH 7.4): 21.84
Polar Surface Area: 47 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 346.8±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) =  7.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-009  (Modified Grain method)
    Subcooled liquid VP: 8.14E-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):  0.001385
       log Kow used: 7.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0013444 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 :   1.07E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.843E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.97  (KowWin est)
  Log Kaw used:  -6.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4553
   Biowin2 (Non-Linear Model)     :   0.0582
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1526  (months      )
   Biowin4 (Primary Survey Model) :   3.3620  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1635
   Biowin6 (MITI Non-Linear Model):   0.0279
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7215
 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):  1.09E-005 Pa (8.14E-008 mm Hg)
  Log Koa (Koawin est  ): 14.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.276 
       Octanol/air (Koa) model:  52.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.909 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.2085 E-12 cm3/molecule-sec
      Half-Life =     0.231 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.778 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.024E+005
      Log Koc:  5.010 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.079E+005  hours   (4496 days)
    Half-Life from Model Lake : 1.177E+006  hours   (4.906E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0372          5.56         1000       
   Water     1.34            1.44e+003    1000       
   Soil      33.4            2.88e+003    1000       
   Sediment  65.2            1.3e+004     0          
     Persistence Time: 5.04e+003 hr

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