ChemSpider 2D Image | 5-(1,3-Dithiolan-2-yl)-2-[(1R,2R,5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-yl]-1,3-benzenediol | C19H24O2S2

5-(1,3-Dithiolan-2-yl)-2-[(1R,2R,5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-yl]-1,3-benzenediol

  • Molecular FormulaC19H24O2S2
  • Average mass348.523 Da
  • Monoisotopic mass348.121765 Da
  • ChemSpider ID9763065
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

1,3-Benzenediol, 5-(1,3-dithiolan-2-yl)-2-[(1R,2R,5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-yl]- [ACD/Index Name]
5-(1,3-Dithiolan-2-yl)-2-[(1R,2R,5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-yl]-1,3-benzenediol [ACD/IUPAC Name]
5-(1,3-Dithiolan-2-yl)-2-[(1R,2R,5S)-4,6,6-triméthylbicyclo[3.1.1]hept-3-én-2-yl]-1,3-benzènediol [French] [ACD/IUPAC Name]
5-(1,3-Dithiolan-2-yl)-2-[(1R,2R,5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-yl]-1,3-benzoldiol [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 527.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 255.8±28.8 °C
Index of Refraction: 1.642
Molar Refractivity: 100.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.39
ACD/LogD (pH 5.5): 5.46
ACD/BCF (pH 5.5): 8245.03
ACD/KOC (pH 5.5): 22118.94
ACD/LogD (pH 7.4): 5.45
ACD/BCF (pH 7.4): 8059.82
ACD/KOC (pH 7.4): 21622.08
Polar Surface Area: 91 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 278.4±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) =  6.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.7E-011  (Modified Grain method)
    Subcooled liquid VP: 5.05E-009 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):  0.1062
       log Kow used: 6.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0189 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.22E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.325E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.27  (KowWin est)
  Log Kaw used:  -12.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.694
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6840
   Biowin2 (Non-Linear Model)     :   0.2194
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2548  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2023  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0402
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1692
 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):  6.73E-007 Pa (5.05E-009 mm Hg)
  Log Koa (Koawin est  ): 18.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.46 
       Octanol/air (Koa) model:  1.21E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 382.6738 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.124 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.599E+006
      Log Koc:  6.415 

 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 = 4.128 (BCF = 1.343e+004)
       log Kow used: 6.27 (estimated)

 Volatilization from Water:
    Henry LC:  9.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.185E+011  hours   (4.94E+009 days)
    Half-Life from Model Lake : 1.293E+012  hours   (5.389E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.24  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       7.95e-006       0.327        1000       
   Water     2.57            900          1000       
   Soil      45.1            1.8e+003     1000       
   Sediment  52.3            8.1e+003     0          
     Persistence Time: 3.64e+003 hr




                    

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