ChemSpider 2D Image | (2-Ethyl-4-isopropyl-2-methyltetrahydro-2H-pyran-4-yl)acetic acid | C13H24O3

(2-Ethyl-4-isopropyl-2-methyltetrahydro-2H-pyran-4-yl)acetic acid

  • Molecular FormulaC13H24O3
  • Average mass228.328 Da
  • Monoisotopic mass228.172546 Da
  • ChemSpider ID3021964

More details:

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

(2-Ethyl-4-isopropyl-2-methyltetrahydro-2H-pyran-4-yl)acetic acid [ACD/IUPAC Name]
(2-Ethyl-4-isopropyl-2-methyltetrahydro-2H-pyran-4-yl)essigsäure [German] [ACD/IUPAC Name]
2H-Pyran-4-acetic acid, 2-ethyltetrahydro-2-methyl-4-(1-methylethyl)- [ACD/Index Name]
Acide (2-éthyl-4-isopropyl-2-méthyltétrahydro-2H-pyran-4-yl)acétique [French] [ACD/IUPAC Name]
(2-ETHYL-4-ISOPROPYL-2-METHYLOXAN-4-YL)ACETIC ACID
2-(2-ethyl-2-methyl-4-propan-2-yloxan-4-yl)acetic acid
2-(2-ethyl-4-isopropyl-2-methyltetrahydro-2H-pyran-4-yl)acetic acid
2-[2-ETHYL-2-METHYL-4-(PROPAN-2-YL)OXAN-4-YL]ACETIC ACID
859139-68-7 [RN]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 328.8±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 62.8±6.0 kJ/mol
    Flash Point: 115.2±13.9 °C
    Index of Refraction: 1.448
    Molar Refractivity: 63.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.13
    ACD/LogD (pH 5.5): 2.36
    ACD/BCF (pH 5.5): 21.80
    ACD/KOC (pH 5.5): 169.93
    ACD/LogD (pH 7.4): 0.56
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.67
    Polar Surface Area: 47 Å2
    Polarizability: 25.1±0.5 10-24cm3
    Surface Tension: 30.3±3.0 dyne/cm
    Molar Volume: 236.2±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000125  (Modified Grain method)
    Subcooled liquid VP: 0.000693 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):  41.82
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1067.4 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 :   6.05E-009  atm-m3/mole
   Group Method:   2.50E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.980E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -6.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.427
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0037
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6263  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5873  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4597
   Biowin6 (MITI Non-Linear Model):   0.3331
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6951
 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):  0.0924 Pa (0.000693 mm Hg)
  Log Koa (Koawin est  ): 10.427
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.25E-005 
       Octanol/air (Koa) model:  0.00656 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00117 
       Mackay model           :  0.00259 
       Octanol/air (Koa) model:  0.344 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0642 E-12 cm3/molecule-sec
      Half-Life =     0.464 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.565 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00188 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.21
      Log Koc:  1.508 

 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: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  6.05E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.462E+005  hours   (6093 days)
    Half-Life from Model Lake : 1.595E+006  hours   (6.647E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       0.0397          11.1         1000       
   Water     11.8            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  1.82            8.1e+003     0          
     Persistence Time: 1.75e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement