ChemSpider 2D Image | dT | C10H22S

dT

  • Molecular FormulaC10H22S
  • Average mass174.347 Da
  • Monoisotopic mass174.144226 Da
  • ChemSpider ID8577

More details:

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

1-Decanethiol [ACD/Index Name] [ACD/IUPAC Name]
1-Décanethiol [French] [ACD/IUPAC Name]
1-Decanthiol [German] [ACD/IUPAC Name]
250-081-3 [EINECS]
30174-58-4 [RN]
Decane-1-thiol
decanethiol
Decyl mercaptan
Decylmercaptan
decylthiol
More...

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

AI3-06520 [DBID]
D1602_ALDRICH [DBID]
NSC 850 [DBID]
NSC850 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 239.6±3.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.7±3.0 kJ/mol
Flash Point: 98.3±0.0 °C
Index of Refraction: 1.454
Molar Refractivity: 56.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.50
ACD/LogD (pH 5.5): 5.42
ACD/BCF (pH 5.5): 7761.16
ACD/KOC (pH 5.5): 21183.55
ACD/LogD (pH 7.4): 5.42
ACD/BCF (pH 7.4): 7755.12
ACD/KOC (pH 7.4): 21167.07
Polar Surface Area: 39 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 29.0±3.0 dyne/cm
Molar Volume: 207.7±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) =  5.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0449  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -26 deg C
    BP  (exp database):  240.6 deg C
    VP  (exp database):  3.67E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.141
       log Kow used: 5.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.8892 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-002  atm-m3/mole
   Group Method:   4.66E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.811E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (KowWin est)
  Log Kaw used:  0.137  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.063
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7730
   Biowin2 (Non-Linear Model)     :   0.9150
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1122  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8653  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6386
   Biowin6 (MITI Non-Linear Model):   0.7986
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6727
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.89 Pa (0.0367 mm Hg)
  Log Koa (Koawin est  ): 5.063
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.13E-007 
       Octanol/air (Koa) model:  2.84E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.21E-005 
       Mackay model           :  4.9E-005 
       Octanol/air (Koa) model:  2.27E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.6682 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.437 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.56E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3179
      Log Koc:  3.502 

 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 = 2.301 (BCF = 200)
       log Kow used: 5.20 (estimated)

 Volatilization from Water:
    Henry LC:  0.0466 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.364  hours
    Half-Life from Model Lake :      125.6  hours   (5.233 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.73  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    57.62  percent
    Total to Air:               38.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.699           4.87         1000       
   Water     12.6            360          1000       
   Soil      64.8            720          1000       
   Sediment  21.9            3.24e+003    0          
     Persistence Time: 475 hr

Click to predict properties on the Chemicalize site


Advertisement