ChemSpider 2D Image | (2S)-2-[(Trityloxy)methyl]-3,6-dihydro-2H-pyran | C25H24O2

(2S)-2-[(Trityloxy)methyl]-3,6-dihydro-2H-pyran

  • Molecular FormulaC25H24O2
  • Average mass356.457 Da
  • Monoisotopic mass356.177643 Da
  • ChemSpider ID9535209

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-[(Trityloxy)methyl]-3,6-dihydro-2H-pyran [ACD/IUPAC Name]
(2S)-2-[(Trityloxy)methyl]-3,6-dihydro-2H-pyran [German] [ACD/IUPAC Name]
(2S)-2-[(Trityloxy)méthyl]-3,6-dihydro-2H-pyrane [French] [ACD/IUPAC Name]
(2S)-3,6-Dihydro-2-[(triphenylmethoxy)methyl]-2H-pyran
2H-Pyran, 3,6-dihydro-2-[(triphenylmethoxy)methyl]-, (2S)- [ACD/Index Name]
364730-56-3 [RN]
(S)-2-trityloxymethyl-3,6-dihydro-2H-pyran

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

Density: 1.1±0.1 g/cm3
Boiling Point: 480.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 172.6±28.3 °C
Index of Refraction: 1.586
Molar Refractivity: 108.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.65
ACD/LogD (pH 5.5): 5.99
ACD/BCF (pH 5.5): 20980.18
ACD/KOC (pH 5.5): 43165.53
ACD/LogD (pH 7.4): 5.99
ACD/BCF (pH 7.4): 20980.18
ACD/KOC (pH 7.4): 43165.53
Polar Surface Area: 18 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 322.5±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) =  5.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.81E-009  (Modified Grain method)
    Subcooled liquid VP: 3.12E-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):  0.05416
       log Kow used: 5.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.045587 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.40E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.630E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.88  (KowWin est)
  Log Kaw used:  -6.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0835
   Biowin2 (Non-Linear Model)     :   0.0053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2480  (months      )
   Biowin4 (Primary Survey Model) :   3.1752  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0408
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1112
 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):  4.16E-005 Pa (3.12E-007 mm Hg)
  Log Koa (Koawin est  ): 12.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0721 
       Octanol/air (Koa) model:  0.711 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.723 
       Mackay model           :  0.852 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.0450 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.270 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.787 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.646E+005
      Log Koc:  5.216 

 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 = 3.826 (BCF = 6691)
       log Kow used: 5.88 (estimated)

 Volatilization from Water:
    Henry LC:  6.4E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.727E+005  hours   (7197 days)
    Half-Life from Model Lake : 1.884E+006  hours   (7.852E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.57  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.80  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       0.00994         0.892        1000       
   Water     3.35            1.44e+003    1000       
   Soil      41.2            2.88e+003    1000       
   Sediment  55.5            1.3e+004     0          
     Persistence Time: 3.74e+003 hr

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