ChemSpider 2D Image | O-Pentyl hydrogen dithiocarbonate | C6H12OS2

O-Pentyl hydrogen dithiocarbonate

  • Molecular FormulaC6H12OS2
  • Average mass164.289 Da
  • Monoisotopic mass164.032959 Da
  • ChemSpider ID16669

More details:

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

Carbonodithioic acid, O-pentyl ester [ACD/Index Name]
Hydrogénocarbonodithioate de O-pentyle [French] [ACD/IUPAC Name]
O-Pentyl hydrogen carbonodithioate [ACD/IUPAC Name]
O-Pentyl hydrogen dithiocarbonate
O-Pentylhydrogencarbonodithioat [German] [ACD/IUPAC Name]
123-97-7 [RN]
2720-73-2 [RN]
7468-79-3 [RN]
7607-99-0 [RN]
Aeroxanthate 350
More...

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

NSC1118 [DBID]
NSC274981 [DBID]
NSC402563 [DBID]
ZINC01587864 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 190.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 40.9±3.0 kJ/mol
Flash Point: 69.1±22.6 °C
Index of Refraction: 1.524
Molar Refractivity: 46.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.45
ACD/LogD (pH 7.4): -0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 80 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 153.0±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0434  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  655.8
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.431 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.09E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.431E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -2.604  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.944
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7778
   Biowin2 (Non-Linear Model)     :   0.9255
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1345  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8798  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4215
   Biowin6 (MITI Non-Linear Model):   0.3824
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5427
 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):  5.56 Pa (0.0417 mm Hg)
  Log Koa (Koawin est  ): 4.944
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.4E-007 
       Octanol/air (Koa) model:  2.16E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.95E-005 
       Mackay model           :  4.32E-005 
       Octanol/air (Koa) model:  1.73E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.2578 E-12 cm3/molecule-sec
      Half-Life =     0.231 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.775 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.13E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.384
      Log Koc:  0.529 

 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 = 1.102 (BCF = 12.65)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  6.09E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.63  hours
    Half-Life from Model Lake :      256.2  hours   (10.67 days)

 Removal In Wastewater Treatment:
    Total removal:               5.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  percent
    Total to Air:                3.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.794           5.55         1000       
   Water     27.1            360          1000       
   Soil      71.9            720          1000       
   Sediment  0.148           3.24e+003    0          
     Persistence Time: 391 hr

Click to predict properties on the Chemicalize site


Advertisement