ChemSpider 2D Image | UNII:79T12O1XFD | C10H18S

UNII:79T12O1XFD

  • Molecular FormulaC10H18S
  • Average mass170.315 Da
  • Monoisotopic mass170.112915 Da
  • ChemSpider ID99555

More details:

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

(6,6-Dimethylbicyclo[3.1.1]hept-2-yl)methanethiol [ACD/IUPAC Name]
(6,6-Diméthylbicyclo[3.1.1]hept-2-yl)méthanethiol [French] [ACD/IUPAC Name]
(6,6-Dimethylbicyclo[3.1.1]hept-2-yl)methanthiol [German] [ACD/IUPAC Name]
10-Mercaptopinane
229-520-8 [EINECS]
6,6-Dimethylbicyclo(3.1.1)heptane-2-methanethiol
6,6-dimethylbicyclo[3.1.1]heptane-2-methanethiol
6588-78-9 [RN]
Bicyclo(3.1.1)heptane-2-methanethiol, 6,6-dimethyl-
Bicyclo[3.1.1]heptane-2-methanethiol, 6,6-dimethyl- [ACD/Index Name]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 226.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.4±3.0 kJ/mol
Flash Point: 89.4±8.9 °C
Index of Refraction: 1.496
Molar Refractivity: 52.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 648.70
ACD/KOC (pH 5.5): 3584.77
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 647.87
ACD/KOC (pH 7.4): 3580.16
Polar Surface Area: 39 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 33.0±3.0 dyne/cm
Molar Volume: 178.7±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.125  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  13.1
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7319 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.51E-003  atm-m3/mole
   Group Method:   1.28E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.138E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -0.575  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4825
   Biowin2 (Non-Linear Model)     :   0.2436
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6107  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4486  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4198
   Biowin6 (MITI Non-Linear Model):   0.2310
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1270
 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):  15.5 Pa (0.116 mm Hg)
  Log Koa (Koawin est  ): 4.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E-007 
       Octanol/air (Koa) model:  1.84E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.01E-006 
       Mackay model           :  1.55E-005 
       Octanol/air (Koa) model:  1.47E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.6488 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.534 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.13E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2326
      Log Koc:  3.367 

 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 = 2.609 (BCF = 406.6)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  0.00128 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.929  hours
    Half-Life from Model Lake :      130.5  hours   (5.436 days)

 Removal In Wastewater Treatment:
    Total removal:              59.98  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    39.80  percent
    Total to Air:               19.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.387           5.07         1000       
   Water     9.18            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  4.35            8.1e+003     0          
     Persistence Time: 937 hr

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