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Search term: MF = 'CH_{2}S_{3}'

ChemSpider 2D Image | Carbonotrithioic acid | CH2S3

Carbonotrithioic acid

  • Molecular FormulaCH2S3
  • Average mass110.222 Da
  • Monoisotopic mass109.931862 Da
  • ChemSpider ID62204

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

Acide carbonotrithioïque [French] [ACD/IUPAC Name]
Carbonotrithioic acid [ACD/Index Name] [ACD/IUPAC Name]
Carbonotrithiosäure [German] [ACD/IUPAC Name]
[CS(SH)2]
10.1016/j.bmc.2012.09.047
209-531-4 [EINECS]
209-822-6 [EINECS]
584-10-1 [RN]
594-08-1 [RN]
More...

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

CHEBI:36967 [DBID]
NSC46325 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 57.8±9.0 °C at 760 mmHg
Vapour Pressure: 227.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 28.8±3.0 kJ/mol
Flash Point: -11.2±18.7 °C
Index of Refraction: 1.687
Molar Refractivity: 29.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): -1.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 110 Å2
Polarizability: 11.8±0.5 10-24cm3
Surface Tension: 65.4±3.0 dyne/cm
Molar Volume: 78.1±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) =  -0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  192.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.535  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -30 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.949e+005
       log Kow used: -0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32889 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.94E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.568E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.77  (KowWin est)
  Log Kaw used:  -2.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6951
   Biowin2 (Non-Linear Model)     :   0.8090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9556  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6887  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3843
   Biowin6 (MITI Non-Linear Model):   0.3417
 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):  64.9 Pa (0.487 mm Hg)
  Log Koa (Koawin est  ): 1.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.62E-008 
       Octanol/air (Koa) model:  1.72E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.67E-006 
       Mackay model           :  3.7E-006 
       Octanol/air (Koa) model:  1.37E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.0000 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.975 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.68E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.782
      Log Koc:  0.444 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.77 (estimated)

 Volatilization from Water:
    Henry LC:  5.94E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.42  hours
    Half-Life from Model Lake :      212.6  hours   (8.858 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.71  percent
    Total to Air:                3.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.1             3.95         1000       
   Water     50.6            360          1000       
   Soil      48.2            720          1000       
   Sediment  0.0928          3.24e+003    0          
     Persistence Time: 251 hr




                    

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