ChemSpider 2D Image | CHEMBRDG-BB 9036415 | C16H22O3

CHEMBRDG-BB 9036415

  • Molecular FormulaC16H22O3
  • Average mass262.344 Da
  • Monoisotopic mass262.156891 Da
  • ChemSpider ID4965046

More details:

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

[2,2-Dimethyl-4-(2-methylphenyl)tetrahydro-2H-pyran-4-yl]acetic acid [ACD/IUPAC Name]
[2,2-Dimethyl-4-(2-methylphenyl)tetrahydro-2H-pyran-4-yl]essigsäure [German] [ACD/IUPAC Name]
2-[2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]acetic acid
2H-Pyran-4-acetic acid, tetrahydro-2,2-dimethyl-4-(2-methylphenyl)- [ACD/Index Name]
915893-84-4 [RN]
Acide [2,2-diméthyl-4-(2-méthylphényl)tétrahydro-2H-pyran-4-yl]acétique [French] [ACD/IUPAC Name]
CHEMBRDG-BB 9036415
2-(2,2-Dimethyl-4-(o-tolyl)tetrahydro-2H-pyran-4-yl)acetic acid
MFCD08691859 [MDL number]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 403.5±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.1±3.0 kJ/mol
    Flash Point: 144.7±16.7 °C
    Index of Refraction: 1.511
    Molar Refractivity: 74.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 2.71
    ACD/BCF (pH 5.5): 40.24
    ACD/KOC (pH 5.5): 263.48
    ACD/LogD (pH 7.4): 0.91
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.14
    Polar Surface Area: 47 Å2
    Polarizability: 29.4±0.5 10-24cm3
    Surface Tension: 42.1±3.0 dyne/cm
    Molar Volume: 247.0±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-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):  13.28
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  112.74 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 :   1.74E-010  atm-m3/mole
   Group Method:   6.43E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.147E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -8.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.338
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0348
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4763  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4696  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4333
   Biowin6 (MITI Non-Linear Model):   0.2215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1495
 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  ): 12.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000781 
       Octanol/air (Koa) model:  0.535 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0274 
       Mackay model           :  0.0588 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.6258 E-12 cm3/molecule-sec
      Half-Life =     0.453 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.433 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    :  205
      Log Koc:  2.312 

 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: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.45E+006  hours   (2.271E+005 days)
    Half-Life from Model Lake : 5.946E+007  hours   (2.477E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       0.00127         10.9         1000       
   Water     10.7            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  3.92            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

    Click to predict properties on the Chemicalize site


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