ChemSpider 2D Image | Dimethylcarbamothioic S-acid | C3H7NOS

Dimethylcarbamothioic S-acid

  • Molecular FormulaC3H7NOS
  • Average mass105.159 Da
  • Monoisotopic mass105.024834 Da
  • ChemSpider ID158074

More details:

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

Carbamothioic acid, N,N-dimethyl- [ACD/Index Name]
Dimethylcarbamothioic S-acid [ACD/IUPAC Name]
Dimethylcarbamothio-S-säure [German] [ACD/IUPAC Name]
S-Acide de diméthylcarbamothioïque [French] [ACD/IUPAC Name]
34816-95-0 [RN]
42598-85-6 [RN]
CARBAMOTHIOIC ACID,DIMETHYL- (9CI)
DIMETHYL(SULFANYLCARBONYL)AMINE
Dimethylthiocarbamic acid

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

Density: 1.1±0.1 g/cm3
Boiling Point: 112.9±23.0 °C at 760 mmHg
Vapour Pressure: 21.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.1±3.0 kJ/mol
Flash Point: 22.1±22.6 °C
Index of Refraction: 1.484
Molar Refractivity: 27.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.14
ACD/LogD (pH 5.5): -0.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.17
ACD/LogD (pH 7.4): -2.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 59 Å2
Polarizability: 10.9±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 96.5±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) =  0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.561  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.095e+005
       log Kow used: 0.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9081e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.089E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.02  (KowWin est)
  Log Kaw used:  -3.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6975
   Biowin2 (Non-Linear Model)     :   0.8199
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9668  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6960  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4001
   Biowin6 (MITI Non-Linear Model):   0.3843
 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):  68.1 Pa (0.511 mm Hg)
  Log Koa (Koawin est  ): 3.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.4E-008 
       Octanol/air (Koa) model:  5.07E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.59E-006 
       Mackay model           :  3.52E-006 
       Octanol/air (Koa) model:  4.06E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.9152 E-12 cm3/molecule-sec
      Half-Life =     0.429 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.152 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.56E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.694
      Log Koc:  0.755 

 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: 0.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      49.47  hours   (2.061 days)
    Half-Life from Model Lake :      625.6  hours   (26.07 days)

 Removal In Wastewater Treatment:
    Total removal:               2.53  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.63            10.3         1000       
   Water     48              360          1000       
   Soil      50.3            720          1000       
   Sediment  0.0886          3.24e+003    0          
     Persistence Time: 318 hr

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