ChemSpider 2D Image | MFCD00143928 | 13CS2

MFCD00143928

  • Molecular Formula13CS2
  • Average mass77.133 Da
  • Monoisotopic mass76.947495 Da
  • ChemSpider ID9172146
  • Non-standard isotope - Non-standard isotope


More details:






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

(13C)Methandithion [German] [ACD/IUPAC Name]
(13C)Methanedithione [ACD/IUPAC Name]
(13C)Méthanedithione [French] [ACD/IUPAC Name]
30860-31-2 [RN]
Carbon-13C disulfide
Methanedithione-13C [ACD/Index Name]
MFCD00143928
(¹³C)METHANEDITHIONE
<(13)C>carbon disulfide
carbondisulfide

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

486434_ALDRICH [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.630
Molar Refractivity: 21.5±0.3 cm3
#H bond acceptors:
#H bond donors:
#Freely Rotating Bonds:
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area:
Polarizability: 8.5±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 60.5±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) =  1.94
    Log Kow (Exper. database match) =  1.94
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  34.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -77.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  342  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -111.5 deg C
    BP  (exp database):  46 deg C
    VP  (exp database):  3.59E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2928
       log Kow used: 1.94 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1180 mg/L (25 deg C)
        Exper. Ref:  SEIDELL,A (1941)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1179.7 mg/L
    Wat Sol (Exper. database match) =  1180.00
       Exper. Ref:  SEIDELL,A (1941)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-002  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.44E-02  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.170E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (exp database)
  Log Kaw used:  -0.230  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.170
      Log Koa (experimental database):  2.280

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7113
   Biowin2 (Non-Linear Model)     :   0.8730
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0309  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7379  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4857
   Biowin6 (MITI Non-Linear Model):   0.5812
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  4.79E+004 Pa (359 mm Hg)
  Log Koa (Exp database): 2.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.27E-011 
       Octanol/air (Koa) model:  4.68E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.26E-009 
       Mackay model           :  5.01E-009 
       Octanol/air (Koa) model:  3.74E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.64E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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 = 0.794 (BCF = 6.22)
       log Kow used: 1.94 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0144 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:     0.9258  hours   (55.55 min)
    Half-Life from Model Lake :      83.26  hours   (3.469 days)

 Removal In Wastewater Treatment:
    Total removal:              84.94  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.70  percent
    Total to Air:               84.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       53.8            1e+005       1000       
   Water     41.4            360          1000       
   Soil      4.7             720          1000       
   Sediment  0.137           3.24e+003    0          
     Persistence Time: 151 hr




                    

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