ChemSpider 2D Image | S-[2-({[2-(Dimethylamino)ethyl]carbamoyl}oxy)ethyl] methanesulfonothioate | C8H18N2O4S2

S-[2-({[2-(Dimethylamino)ethyl]carbamoyl}oxy)ethyl] methanesulfonothioate

  • Molecular FormulaC8H18N2O4S2
  • Average mass270.370 Da
  • Monoisotopic mass270.070801 Da
  • ChemSpider ID117473

More details:

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

Méthanesulfonothioate de S-[2-({[2-(diméthylamino)éthyl]carbamoyl}oxy)éthyle] [French] [ACD/IUPAC Name]
Methanesulfonothioic acid, S-[2-[[[[2-(dimethylamino)ethyl]amino]carbonyl]oxy]ethyl] ester [ACD/Index Name]
S-[2-({[2-(Dimethylamino)ethyl]carbamoyl}oxy)ethyl] methanesulfonothioate [ACD/IUPAC Name]
S-[2-({[2-(Dimethylamino)ethyl]carbamoyl}oxy)ethyl]-methansulfonothioat [German] [ACD/IUPAC Name]
187592-54-7 [RN]
2-((Methylsulfonyl)thio)ethyl (N-(N,N-dimethylamino)ethyl)carbamate
2-(METHANESULFONYLSULFANYL)ETHYL N-[2-(DIMETHYLAMINO)ETHYL]CARBAMATE
Mtsac cpd

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

Density: 1.3±0.1 g/cm3
Boiling Point: 453.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 228.1±24.6 °C
Index of Refraction: 1.519
Molar Refractivity: 65.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.39
ACD/LogD (pH 5.5): -2.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.32
Polar Surface Area: 109 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 215.1±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) =  -0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-006  (Modified Grain method)
    Subcooled liquid VP: 4.46E-005 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):  1.969e+004
       log Kow used: -0.39 (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:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.94E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.920E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.39  (KowWin est)
  Log Kaw used:  -12.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4931
   Biowin2 (Non-Linear Model)     :   0.1147
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3002  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3633  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0216
   Biowin6 (MITI Non-Linear Model):   0.0194
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3735
 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):  0.00595 Pa (4.46E-005 mm Hg)
  Log Koa (Koawin est  ): 12.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000504 
       Octanol/air (Koa) model:  0.246 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0179 
       Mackay model           :  0.0388 
       Octanol/air (Koa) model:  0.952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 331.0657 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.262 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0283 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  122.7
      Log Koc:  2.089 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.811E-006  L/mol-sec
  Kb Half-Life at pH 8:    2238.680  years  
  Kb Half-Life at pH 7: 2.239E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.39 (estimated)

 Volatilization from Water:
    Henry LC:  9.94E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.685E+010  hours   (4.035E+009 days)
    Half-Life from Model Lake : 1.057E+012  hours   (4.402E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.42e-007       0.775        1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

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