Found 46 results

Search term: MF = 'C_{20}H_{28}O_{2}S'
ChemSpider 2D Image | (2R)-2-[(1S,2R,5R,7S,9R)-10,10-Dimethyl-4-oxa-6-thiatricyclo[7.1.1.0~2,7~]undec-5-yl]-1-phenyl-2-propanol | C20H28O2S

(2R)-2-[(1S,2R,5R,7S,9R)-10,10-Dimethyl-4-oxa-6-thiatricyclo[7.1.1.02,7]undec-5-yl]-1-phenyl-2-propanol

  • Molecular FormulaC20H28O2S
  • Average mass332.500 Da
  • Monoisotopic mass332.181000 Da
  • ChemSpider ID9913781

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2R)-2-[(1S,2R,5R,7S,9R)-10,10-Dimethyl-4-oxa-6-thiatricyclo[7.1.1.02,7]undec-5-yl]-1-phenyl-2-propanol [ACD/IUPAC Name]
(2R)-2-[(1S,2R,5R,7S,9R)-10,10-Dimethyl-4-oxa-6-thiatricyclo[7.1.1.02,7]undec-5-yl]-1-phenyl-2-propanol [German] [ACD/IUPAC Name]
(2R)-2-[(1S,2R,5R,7S,9R)-10,10-Diméthyl-4-oxa-6-thiatricyclo[7.1.1.02,7]undéc-5-yl]-1-phényl-2-propanol [French] [ACD/IUPAC Name]
5,7-Methano-4H-3,1-benzoxathiin-2-methanol, hexahydro-α,6,6-trimethyl-α-(phenylmethyl)-, (αR,2R,4aR,5S,7R,8aS)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 465.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 235.2±23.2 °C
Index of Refraction: 1.569
Molar Refractivity: 96.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 5.10
ACD/BCF (pH 5.5): 4413.71
ACD/KOC (pH 5.5): 14143.05
ACD/LogD (pH 7.4): 5.10
ACD/BCF (pH 7.4): 4413.71
ACD/KOC (pH 7.4): 14143.05
Polar Surface Area: 55 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 294.1±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.89E-009  (Modified Grain method)
    Subcooled liquid VP: 9.28E-008 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):  4.103
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6243 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.25E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.148E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -8.668  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0568
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9786  (months      )
   Biowin4 (Primary Survey Model) :   2.9878  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0323
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8719
 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):  1.24E-005 Pa (9.28E-008 mm Hg)
  Log Koa (Koawin est  ): 12.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.242 
       Octanol/air (Koa) model:  0.809 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.898 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 405.8493 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.975 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.924 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4200
      Log Koc:  3.623 

 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 = 2.261 (BCF = 182.4)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  5.25E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.034E+007  hours   (8.473E+005 days)
    Half-Life from Model Lake : 2.218E+008  hours   (9.243E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       0.00251         0.632        1000       
   Water     9.38            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  1.94            1.3e+004     0          
     Persistence Time: 2.62e+003 hr

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