ChemSpider 2D Image | 3-(2,2-dimethyloxan-4-yl)-4-phenylbutanoic acid | C17H24O3

3-(2,2-dimethyloxan-4-yl)-4-phenylbutanoic acid

  • Molecular FormulaC17H24O3
  • Average mass276.371 Da
  • Monoisotopic mass276.172546 Da
  • ChemSpider ID2383080

More details:

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

2H-Pyran-4-propanoic acid, tetrahydro-2,2-dimethyl-β-(phenylmethyl)- [ACD/Index Name]
3-(2,2-dimethyloxan-4-yl)-4-phenylbutanoic acid
3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-4-phenylbutanoic acid [ACD/IUPAC Name]
3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-4-phenylbutansäure [German] [ACD/IUPAC Name]
423736-95-2 [RN]
Acide 3-(2,2-diméthyltétrahydro-2H-pyran-4-yl)-4-phénylbutanoïque [French] [ACD/IUPAC Name]
(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-phenylbutanoic acid
3-(2,2-dimethyl(2H-3,4,5,6-tetrahydropyran-4-yl))-4-phenylbutanoic acid
3-(2,2-Dimethyl-tetrahydro-pyran-4-yl)-4-phenyl-butyric acid
3-(2,2-dimethyl-tetrahydro-pyran-4-yl)-4-phenyl-butyricacid
More...

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

BAS 01312623 [DBID]
BIM-0017275.P001 [DBID]
CBMicro_017272 [DBID]
MFCD01845201 [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: 409.3±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.7±3.0 kJ/mol
    Flash Point: 143.9±14.7 °C
    Index of Refraction: 1.516
    Molar Refractivity: 78.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.36
    ACD/LogD (pH 5.5): 3.07
    ACD/BCF (pH 5.5): 78.32
    ACD/KOC (pH 5.5): 442.64
    ACD/LogD (pH 7.4): 1.27
    ACD/BCF (pH 7.4): 1.24
    ACD/KOC (pH 7.4): 6.99
    Polar Surface Area: 47 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 39.1±3.0 dyne/cm
    Molar Volume: 259.9±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-006  (Modified Grain method)
    Subcooled liquid VP: 1.59E-005 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):  5.045
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.313 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 :   2.77E-010  atm-m3/mole
   Group Method:   2.62E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.280E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -7.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.536
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3401
   Biowin2 (Non-Linear Model)     :   0.0453
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6794  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6077  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1967
   Biowin6 (MITI Non-Linear Model):   0.0690
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5690
 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):  0.00212 Pa (1.59E-005 mm Hg)
  Log Koa (Koawin est  ): 12.536
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00142 
       Octanol/air (Koa) model:  0.843 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0486 
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.5972 E-12 cm3/molecule-sec
      Half-Life =     0.350 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.195 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0752 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  435.1
      Log Koc:  2.639 

 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: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.514E+006  hours   (1.464E+005 days)
    Half-Life from Model Lake : 3.833E+007  hours   (1.597E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       0.00197         8.39         1000       
   Water     9.79            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  9.01            8.1e+003     0          
     Persistence Time: 2.01e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement