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Search term: BJIKOZOULYUROB (Found by InChIKey (skeleton match))
ChemSpider 2D Image | O,O-Dimethyl carbonothioate | C3H6O2S

O,O-Dimethyl carbonothioate

  • Molecular FormulaC3H6O2S
  • Average mass106.144 Da
  • Monoisotopic mass106.008850 Da
  • ChemSpider ID120615

More details:

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

Carbonothioate de O,O-diméthyle [French] [ACD/IUPAC Name]
Carbonothioic acid, O,O-dimethyl ester [ACD/Index Name]
O,O-Dimethyl carbonothioate [ACD/IUPAC Name]
O,O-Dimethyl monothiocarbonate
O,O-Dimethylcarbonothioat [German] [ACD/IUPAC Name]
(CH3O)2CS
1115-13-5 [RN]
CARBONOTHIOIC ACID,O,O-DIMETHYL ESTER
methoxythioketone
O,O'-Dimethyl monothiocarbonate
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 72.4±23.0 °C at 760 mmHg
Vapour Pressure: 130.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.1±3.0 kJ/mol
Flash Point: -2.4±22.6 °C
Index of Refraction: 1.470
Molar Refractivity: 26.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.96
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 2.47
ACD/KOC (pH 5.5): 66.42
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 2.47
ACD/KOC (pH 7.4): 66.42
Polar Surface Area: 51 Å2
Polarizability: 10.6±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 95.8±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) =  0.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  130.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -31.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.77  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.217e+004
       log Kow used: 0.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42910 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.155E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.82  (KowWin est)
  Log Kaw used:  -2.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6970
   Biowin2 (Non-Linear Model)     :   0.8178
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9646  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6946  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3972
   Biowin6 (MITI Non-Linear Model):   0.3776
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 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):  1.21E+003 Pa (9.04 mm Hg)
  Log Koa (Koawin est  ): 3.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49E-009 
       Octanol/air (Koa) model:  1.22E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.99E-008 
       Mackay model           :  1.99E-007 
       Octanol/air (Koa) model:  9.8E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6592 E-12 cm3/molecule-sec
      Half-Life =     6.446 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    77.358 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.45E-007 (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 = 0.500 (BCF = 3.162)
       log Kow used: 0.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      19.67  hours
    Half-Life from Model Lake :      300.9  hours   (12.54 days)

 Removal In Wastewater Treatment:
    Total removal:               3.59  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                1.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.18            155          1000       
   Water     43              360          1000       
   Soil      47.8            720          1000       
   Sediment  0.0836          3.24e+003    0          
     Persistence Time: 328 hr

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