ChemSpider 2D Image | N-Methyl-1-[(2-methyl-2-propanyl)sulfanyl]-1-sulfinylmethanamine | C6H13NOS2

N-Methyl-1-[(2-methyl-2-propanyl)sulfanyl]-1-sulfinylmethanamine

  • Molecular FormulaC6H13NOS2
  • Average mass179.303 Da
  • Monoisotopic mass179.043854 Da
  • ChemSpider ID9162064

More details:

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

Methanamine, 1-[(1,1-dimethylethyl)thio]-N-methyl-1-sulfinyl- [ACD/Index Name]
N-Methyl-1-[(2-methyl-2-propanyl)sulfanyl]-1-sulfinylmethanamin [German] [ACD/IUPAC Name]
N-Methyl-1-[(2-methyl-2-propanyl)sulfanyl]-1-sulfinylmethanamine [ACD/IUPAC Name]
N-Méthyl-1-[(2-méthyl-2-propanyl)sulfanyl]-1-sulfinylméthanamine [French] [ACD/IUPAC Name]
219500-75-1 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 230.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.7±3.0 kJ/mol
Flash Point: 93.1±22.6 °C
Index of Refraction: 1.524
Molar Refractivity: 49.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 54 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 35.6±7.0 dyne/cm
Molar Volume: 161.9±7.0 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) =  -3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00279  (Modified Grain method)
    Subcooled liquid VP: 0.00606 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):  1e+006
       log Kow used: -3.36 (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 :   2.37E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.582E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.36  (KowWin est)
  Log Kaw used:  -6.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.654
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4783
   Biowin2 (Non-Linear Model)     :   0.2209
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5908  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4356  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2480
   Biowin6 (MITI Non-Linear Model):   0.1021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1836
 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):  0.808 Pa (0.00606 mm Hg)
  Log Koa (Koawin est  ): 2.654
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71E-006 
       Octanol/air (Koa) model:  1.11E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000134 
       Mackay model           :  0.000297 
       Octanol/air (Koa) model:  8.85E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.4666 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.931 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000216 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  73.09
      Log Koc:  1.864 

 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: -3.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.308E+004  hours   (1378 days)
    Half-Life from Model Lake :  3.61E+005  hours   (1.504E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.167           3.86         1000       
   Water     50.5            900          1000       
   Soil      49.2            1.8e+003     1000       
   Sediment  0.097           8.1e+003     0          
     Persistence Time: 714 hr

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