ChemSpider 2D Image | Thioformaldehyde | CH2S

Thioformaldehyde

  • Molecular FormulaCH2S
  • Average mass46.092 Da
  • Monoisotopic mass45.987720 Da
  • ChemSpider ID71446

More details:






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

Methanethial
Methanethione [ACD/Index Name] [ACD/IUPAC Name]
Méthanethione [French] [ACD/IUPAC Name]
Methanthion [German] [ACD/IUPAC Name]
Thioformaldehyde [Wiki]
30699-99-1 [RN]
865-36-1 [RN]
92847-29-5 [RN]
Carbon monosulfide [Wiki]
thioketone [Wiki]

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

CHEBI:36579 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 3.3±23.0 °C at 760 mmHg
Vapour Pressure: 1621.1±0.0 mmHg at 25°C
Enthalpy of Vaporization: 24.2±3.0 kJ/mol
Flash Point: -44.2±22.6 °C
Index of Refraction: 1.446
Molar Refractivity: 13.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.96
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 3.54
ACD/KOC (pH 5.5): 86.04
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 3.54
ACD/KOC (pH 7.4): 86.04
Polar Surface Area: 32 Å2
Polarizability: 5.5±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 51.7±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) =  0.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -59.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -143.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.27E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.427e+004
       log Kow used: 0.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23756 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.72E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.171E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.37  (KowWin est)
  Log Kaw used:  0.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7256
   Biowin2 (Non-Linear Model)     :   0.9133
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0973  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7812  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6244
   Biowin6 (MITI Non-Linear Model):   0.8354
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8621
 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):  8.16E+005 Pa (6.12E+003 mm Hg)
  Log Koa (Koawin est  ): 0.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.68E-012 
       Octanol/air (Koa) model:  2.99E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.33E-010 
       Mackay model           :  2.94E-010 
       Octanol/air (Koa) model:  2.39E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2852 E-12 cm3/molecule-sec
      Half-Life =     1.468 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.618 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.13E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.135
      Log Koc:  0.055 

 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: 0.37 (estimated)

 Volatilization from Water:
    Henry LC:  0.0472 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.7012  hours   (42.07 min)
    Half-Life from Model Lake :      64.57  hours   (2.691 days)

 Removal In Wastewater Treatment:
    Total removal:              94.82  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.33  percent
    Total to Air:               94.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       30.4            35.2         1000       
   Water     68.1            360          1000       
   Soil      1.35            720          1000       
   Sediment  0.127           3.24e+003    0          
     Persistence Time: 90.6 hr




                    

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