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ChemSpider 2D Image | Methyl [6-(10-phenyldecyl)tetrahydro-2H-pyran-2-yl]acetate | C24H38O3

Methyl [6-(10-phenyldecyl)tetrahydro-2H-pyran-2-yl]acetate

  • Molecular FormulaC24H38O3
  • Average mass374.557 Da
  • Monoisotopic mass374.282104 Da
  • ChemSpider ID4438006

More details:

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

[6-(10-Phényldécyl)tétrahydro-2H-pyran-2-yl]acétate de méthyle [French] [ACD/IUPAC Name]
2H-Pyran-2-acetic acid, tetrahydro-6-(10-phenyldecyl)-, methyl ester [ACD/Index Name]
Methyl [6-(10-phenyldecyl)tetrahydro-2H-pyran-2-yl]acetate [ACD/IUPAC Name]
Methyl-[6-(10-phenyldecyl)tetrahydro-2H-pyran-2-yl]acetat [German] [ACD/IUPAC Name]
828263-27-0 [RN]
METHYL 2-[6-(10-PHENYLDECYL)OXAN-2-YL]ACETATE

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

AIDS224732 [DBID]
AIDS-224732 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 470.5±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 177.0±6.1 °C
Index of Refraction: 1.489
Molar Refractivity: 111.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 7.41
ACD/LogD (pH 5.5): 6.89
ACD/BCF (pH 5.5): 101615.05
ACD/KOC (pH 5.5): 133524.00
ACD/LogD (pH 7.4): 6.89
ACD/BCF (pH 7.4): 101615.05
ACD/KOC (pH 7.4): 133524.00
Polar Surface Area: 36 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 385.4±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) =  7.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.37E-008  (Modified Grain method)
    Subcooled liquid VP: 9.7E-007 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):  0.00074
       log Kow used: 7.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.001499 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.86E-007  atm-m3/mole
   Group Method:   1.47E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.911E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.93  (KowWin est)
  Log Kaw used:  -4.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5788
   Biowin2 (Non-Linear Model)     :   0.6718
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4501  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4629  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5070
   Biowin6 (MITI Non-Linear Model):   0.3302
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2691
 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):  0.000129 Pa (9.7E-007 mm Hg)
  Log Koa (Koawin est  ): 12.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0232 
       Octanol/air (Koa) model:  1.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.456 
       Mackay model           :  0.65 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.3315 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.163 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.553 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.285E+005
      Log Koc:  5.109 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.260E-002  L/mol-sec
  Kb Half-Life at pH 8:      97.114  days   
  Kb Half-Life at pH 7:       2.659  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.034 (BCF = 108.1)
       log Kow used: 7.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.86E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2334  hours   (97.23 days)
    Half-Life from Model Lake : 2.562E+004  hours   (1067 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0556          4.33         1000       
   Water     1.89            900          1000       
   Soil      29.5            1.8e+003     1000       
   Sediment  68.5            8.1e+003     0          
     Persistence Time: 3.18e+003 hr

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