ChemSpider 2D Image | 2-Propanesulfinothioic acid, 2-methyl-, S-[(dimethylamino)thioxomethyl] ester | C7H15NOS3

2-Propanesulfinothioic acid, 2-methyl-, S-[(dimethylamino)thioxomethyl] ester

  • Molecular FormulaC7H15NOS3
  • Average mass225.395 Da
  • Monoisotopic mass225.031570 Da
  • ChemSpider ID44689

More details:

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

2-Propanesulfinothioic acid, 2-methyl-, S-[(dimethylamino)thioxomethyl] ester [ACD/Index Name]
67049-87-0 [RN]
Carbamate, dimethyldithio-, tert-butylsulfinyl-
Carbamic acid, dimethyldithio-, tert-butylsulfinyl ester
Carbamic acid, dithio-N,N'-dimethyl-tert-butyl sulfenyl
tert-butylsulfinyl N,N-dimethylcarbamodithioate

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

USAF B-20 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 316.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.8±3.0 kJ/mol
Flash Point: 145.0±23.2 °C
Index of Refraction: 1.610
Molar Refractivity: 62.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 5.10
ACD/KOC (pH 5.5): 111.76
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 5.10
ACD/KOC (pH 7.4): 111.77
Polar Surface Area: 97 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 59.5±3.0 dyne/cm
Molar Volume: 179.8±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.67E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000413 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.878e+004
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.211E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4563
   Biowin2 (Non-Linear Model)     :   0.1284
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4890  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3691  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1113
   Biowin6 (MITI Non-Linear Model):   0.0297
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1040
 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):  0.0551 Pa (0.000413 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.45E-005 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00196 
       Mackay model           :  0.00434 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 294.0314 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.191 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00315 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.63
      Log Koc:  1.165 

 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 = 0.420 (BCF = 2.632)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-009 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 7.257E+005  hours   (3.024E+004 days)
    Half-Life from Model Lake : 7.917E+006  hours   (3.299E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0115          0.873        1000       
   Water     35.3            900          1000       
   Soil      64.6            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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