ChemSpider 2D Image | (4-benzyl-2,2-dimethyloxan-4-yl)acetic acid | C16H22O3

(4-benzyl-2,2-dimethyloxan-4-yl)acetic acid

  • Molecular FormulaC16H22O3
  • Average mass262.344 Da
  • Monoisotopic mass262.156891 Da
  • ChemSpider ID2383079

More details:

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

(4-benzyl-2,2-dimethyloxan-4-yl)acetic acid
(4-Benzyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)acetic acid [ACD/IUPAC Name]
(4-Benzyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)essigsäure [German] [ACD/IUPAC Name]
109878-51-5 [RN]
2-(4-benzyl-2,2-dimethyloxan-4-yl)acetic acid
2-(4-benzyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)acetic acid
2H-Pyran-4-acetic acid, tetrahydro-2,2-dimethyl-4-(phenylmethyl)- [ACD/Index Name]
Acide (4-benzyl-2,2-diméthyltétrahydro-2H-pyran-4-yl)acétique [French] [ACD/IUPAC Name]
MFCD01596815 [MDL number]
(4-Benzyl-2,2-dimethyl-tetrahydro-pyran-4-yl)-acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01312620 [DBID]
BIM-0030112.P001 [DBID]
CBMicro_030379 [DBID]
CDS1_004715 [DBID]
DivK1c_005755 [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: 400.0±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.6±3.0 kJ/mol
    Flash Point: 143.2±14.7 °C
    Index of Refraction: 1.516
    Molar Refractivity: 73.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.29
    ACD/LogD (pH 5.5): 2.70
    ACD/BCF (pH 5.5): 39.42
    ACD/KOC (pH 5.5): 259.65
    ACD/LogD (pH 7.4): 0.90
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.08
    Polar Surface Area: 47 Å2
    Polarizability: 29.3±0.5 10-24cm3
    Surface Tension: 43.6±3.0 dyne/cm
    Molar Volume: 244.8±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-006  (Modified Grain method)
    Subcooled liquid VP: 2.88E-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):  14.83
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  109.75 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 :   2.09E-010  atm-m3/mole
   Group Method:   1.54E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.911E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -8.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.198
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1629
   Biowin2 (Non-Linear Model)     :   0.0102
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4983  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4745  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3443
   Biowin6 (MITI Non-Linear Model):   0.1724
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7768
 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):  0.00384 Pa (2.88E-005 mm Hg)
  Log Koa (Koawin est  ): 12.198
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000781 
       Octanol/air (Koa) model:  0.387 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0274 
       Mackay model           :  0.0588 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.3770 E-12 cm3/molecule-sec
      Half-Life =     0.458 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.491 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0431 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  221.3
      Log Koc:  2.345 

 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: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.537E+006  hours   (1.891E+005 days)
    Half-Life from Model Lake :  4.95E+007  hours   (2.062E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.00154         11           1000       
   Water     10.8            900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  3.44            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

    Click to predict properties on the Chemicalize site


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