ChemSpider 2D Image | 2-Methyl-1-{6-[(2-methyl-2-propanyl)sulfinyl]tricyclo[8.2.2.2~4,7~]hexadeca-1(12),4,6,10,13,15-hexaen-5-yl}-1-propanol | C24H32O2S

2-Methyl-1-{6-[(2-methyl-2-propanyl)sulfinyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-yl}-1-propanol

  • Molecular FormulaC24H32O2S
  • Average mass384.575 Da
  • Monoisotopic mass384.212311 Da
  • ChemSpider ID9864269

More details:

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

2-Methyl-1-{6-[(2-methyl-2-propanyl)sulfinyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-yl}-1-propanol [ACD/IUPAC Name]
2-Methyl-1-{6-[(2-methyl-2-propanyl)sulfinyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-yl}-1-propanol [German] [ACD/IUPAC Name]
2-Méthyl-1-{6-[(2-méthyl-2-propanyl)sulfinyl]tricyclo[8.2.2.24,7]hexadéca-1(12),4,6,10,13,15-hexaén-5-yl}-1-propanol [French] [ACD/IUPAC Name]
Tricyclo[8.2.2.24,7]hexadeca-4,6,10,12,13,15-hexaene-5-methanol, 6-[(1,1-dimethylethyl)sulfinyl]-α-(1-methylethyl)- [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: 550.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 286.5±30.1 °C
Index of Refraction: 1.606
Molar Refractivity: 115.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.52
ACD/LogD (pH 5.5): 5.29
ACD/BCF (pH 5.5): 6205.88
ACD/KOC (pH 5.5): 18050.13
ACD/LogD (pH 7.4): 5.29
ACD/BCF (pH 7.4): 6205.88
ACD/KOC (pH 7.4): 18050.13
Polar Surface Area: 57 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 334.5±5.0 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) =  5.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-012  (Modified Grain method)
    Subcooled liquid VP: 2E-010 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):  0.05279
       log Kow used: 5.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1089 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.46E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.051E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.69  (KowWin est)
  Log Kaw used:  -9.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6486
   Biowin2 (Non-Linear Model)     :   0.1297
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1474  (months      )
   Biowin4 (Primary Survey Model) :   3.1318  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3292
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1073
 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):  2.67E-008 Pa (2E-010 mm Hg)
  Log Koa (Koawin est  ): 15.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  112 
       Octanol/air (Koa) model:  659 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 375.8364 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.491 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   222.621246 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.413 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.364E+004
      Log Koc:  4.729 

 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 = 3.031 (BCF = 1073)
       log Kow used: 5.69 (estimated)

 Volatilization from Water:
    Henry LC:  4.46E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.574E+008  hours   (1.073E+007 days)
    Half-Life from Model Lake : 2.808E+009  hours   (1.17E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              90.25  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.50  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       0.00152         0.105        1000       
   Water     4.33            1.44e+003    1000       
   Soil      43.2            2.88e+003    1000       
   Sediment  52.5            1.3e+004     0          
     Persistence Time: 3.26e+003 hr

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