ChemSpider 2D Image | 2-(Nitrososulfanyl)ethanamine | C2H6N2OS

2-(Nitrososulfanyl)ethanamine

  • Molecular FormulaC2H6N2OS
  • Average mass106.147 Da
  • Monoisotopic mass106.020081 Da
  • ChemSpider ID111775

More details:






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

2-(Nitrososulfanyl)ethanamin [German] [ACD/IUPAC Name]
2-(Nitrososulfanyl)ethanamine [ACD/IUPAC Name]
2-(Nitrososulfanyl)éthanamine [French] [ACD/IUPAC Name]
Ethanesulfenamide, 2-amino-N-oxo- [ACD/Index Name]
Thionitrous acid, S-(2-aminoethyl) ester
67616-42-6 [RN]
S-nitroso-2-mercaptoethylamine
S-Nitrosocysteamine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 186.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.3±3.0 kJ/mol
Flash Point: 66.6±27.9 °C
Index of Refraction: 1.570
Molar Refractivity: 25.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.52
ACD/LogD (pH 5.5): -1.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.87
Polar Surface Area: 81 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 58.1±7.0 dyne/cm
Molar Volume: 77.4±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) =  -0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  140.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.31  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0905e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.80E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.812E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.35  (KowWin est)
  Log Kaw used:  -5.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8508
   Biowin2 (Non-Linear Model)     :   0.9316
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9890  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7379  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5285
   Biowin6 (MITI Non-Linear Model):   0.5090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0654
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  775 Pa (5.81 mm Hg)
  Log Koa (Koawin est  ): 5.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.87E-009 
       Octanol/air (Koa) model:  5.58E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.4E-007 
       Mackay model           :  3.1E-007 
       Octanol/air (Koa) model:  4.47E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.6448 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.158 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.25E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  111.9
      Log Koc:  2.049 

 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: -0.35 (estimated)

 Volatilization from Water:
    Henry LC:  4.8E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.257E+004  hours   (523.6 days)
    Half-Life from Model Lake : 1.372E+005  hours   (5716 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       0.488           6.32         1000       
   Water     43.9            360          1000       
   Soil      55.5            720          1000       
   Sediment  0.0806          3.24e+003    0          
     Persistence Time: 416 hr




                    

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