ChemSpider 2D Image | 3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-4-methylpentanoic acid | C13H24O3

3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-4-methylpentanoic acid

  • Molecular FormulaC13H24O3
  • Average mass228.328 Da
  • Monoisotopic mass228.172546 Da
  • ChemSpider ID2963176

More details:






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

2H-Pyran-4-propanoic acid, tetrahydro-2,2-dimethyl-β-(1-methylethyl)- [ACD/Index Name]
3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-4-methylpentanoic acid [ACD/IUPAC Name]
3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-4-methylpentansäure [German] [ACD/IUPAC Name]
Acide 3-(2,2-diméthyltétrahydro-2H-pyran-4-yl)-4-méthylpentanoïque [French] [ACD/IUPAC Name]
(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methylpentanoic acid
3-(2,2-dimethyloxan-4-yl)-4-methylpentanoic acid
858750-99-9 [RN]
AC1MVH7I
AGN-PC-0JXWQC
c13h24o3
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 334.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 63.5±6.0 kJ/mol
Flash Point: 117.8±13.9 °C
Index of Refraction: 1.456
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: 2.60
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 19.58
ACD/KOC (pH 5.5): 166.82
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.64
Polar Surface Area: 47 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 232.5±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000145  (Modified Grain method)
    Subcooled liquid VP: 0.000731 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):  44.88
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1218 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:   3.01E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.707E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -6.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1802
   Biowin2 (Non-Linear Model)     :   0.0086
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8384  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7407  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3044
   Biowin6 (MITI Non-Linear Model):   0.1478
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5132
 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):  0.0975 Pa (0.000731 mm Hg)
  Log Koa (Koawin est  ): 10.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.08E-005 
       Octanol/air (Koa) model:  0.00612 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00111 
       Mackay model           :  0.00246 
       Octanol/air (Koa) model:  0.329 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.3241 E-12 cm3/molecule-sec
      Half-Life =     0.391 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.697 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00178 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.49
      Log Koc:  1.498 

 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: 3.79 (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:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       0.0921          9.39         1000       
   Water     16.8            360          1000       
   Soil      81.8            720          1000       
   Sediment  1.36            3.24e+003    0          
     Persistence Time: 736 hr




                    

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