ChemSpider 2D Image | 5-(2,5-Dimethyl-4-(prop-1-en-1-yl)phenoxy)-2,2-dimethylpentanoic acid | C18H26O3

5-(2,5-Dimethyl-4-(prop-1-en-1-yl)phenoxy)-2,2-dimethylpentanoic acid

  • Molecular FormulaC18H26O3
  • Average mass290.397 Da
  • Monoisotopic mass290.188202 Da
  • ChemSpider ID8390322

  • Double-bond stereo - Double-bond stereo

More details:

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

5-(2,5-Dimethyl-4-(prop-1-en-1-yl)phenoxy)-2,2-dimethylpentanoic acid
5-{2,5-Dimethyl-4-[(1E)-1-propen-1-yl]phenoxy}-2,2-dimethylpentanoic acid [ACD/IUPAC Name]
5-{2,5-Dimethyl-4-[(1E)-1-propen-1-yl]phenoxy}-2,2-dimethylpentansäure [German] [ACD/IUPAC Name]
500904-61-0 [RN]
Acide 5-{2,5-diméthyl-4-[(1E)-1-propén-1-yl]phénoxy}-2,2-diméthylpentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 5-[2,5-dimethyl-4-[(1E)-1-propen-1-yl]phenoxy]-2,2-dimethyl- [ACD/Index Name]
(E)-5-(2,5-dimethyl-4-(prop-1-en-1-yl)phenoxy)-2,2-dimethylpentanoic acid
1315604-10-4 [RN]
4-(1-Propenyl) Gemfibrozil
5-[2,5-Dimethyl-4-(prop-1-enyl)phenoxy]-2,2-dimethylpentanoic Acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 450.3±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.7±3.0 kJ/mol
    Flash Point: 156.9±18.9 °C
    Index of Refraction: 1.538
    Molar Refractivity: 87.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.42
    ACD/LogD (pH 5.5): 4.05
    ACD/BCF (pH 5.5): 447.02
    ACD/KOC (pH 5.5): 1608.05
    ACD/LogD (pH 7.4): 2.25
    ACD/BCF (pH 7.4): 7.14
    ACD/KOC (pH 7.4): 25.67
    Polar Surface Area: 47 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 38.2±3.0 dyne/cm
    Molar Volume: 280.7±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) =  6.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.42E-007  (Modified Grain method)
    Subcooled liquid VP: 8.04E-006 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):  0.2219
       log Kow used: 6.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.54383 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 :   9.57E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.611E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.08  (KowWin est)
  Log Kaw used:  -6.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.488
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7393
   Biowin2 (Non-Linear Model)     :   0.7698
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5021  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6009  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5534
   Biowin6 (MITI Non-Linear Model):   0.3223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3756
 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):  0.00107 Pa (8.04E-006 mm Hg)
  Log Koa (Koawin est  ): 12.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0028 
       Octanol/air (Koa) model:  0.755 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0918 
       Mackay model           :  0.183 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.8036 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 142.4036 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.952 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.901 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.137 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2671
      Log Koc:  3.427 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.08 (estimated)

 Volatilization from Water:
    Henry LC:  9.57E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.043E+005  hours   (4344 days)
    Half-Life from Model Lake : 1.138E+006  hours   (4.74E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.47  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.70  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       0.0152          1.29         1000       
   Water     3.5             900          1000       
   Soil      39.2            1.8e+003     1000       
   Sediment  57.3            8.1e+003     0          
     Persistence Time: 2.81e+003 hr

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