ChemSpider 2D Image | captamine | C4H11NS

captamine

  • Molecular FormulaC4H11NS
  • Average mass105.202 Da
  • Monoisotopic mass105.061218 Da
  • ChemSpider ID24035

More details:

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

108-02-1 [RN]
2-(Dimethylamino)ethanethiol [ACD/IUPAC Name]
2-(Diméthylamino)éthanethiol [French] [ACD/IUPAC Name]
2-(Dimethylamino)ethanthiol [German] [ACD/IUPAC Name]
2-(Dimethylamino)ethyl hydrosulfide
203-543-3 [EINECS]
2-Mercapto-N,N-dimethylaminoethane
9FS0ENU0GR
captamina [Spanish] [INN]
captamine [INN]
More...

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

AIDS124701 [DBID]
AIDS-124701 [DBID]
BRN 1071198 [DBID]
NSC45463 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 121.9±23.0 °C at 760 mmHg
Vapour Pressure: 14.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.0±3.0 kJ/mol
Flash Point: 27.5±22.6 °C
Index of Refraction: 1.468
Molar Refractivity: 32.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.75
ACD/LogD (pH 5.5): -1.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.85
Polar Surface Area: 42 Å2
Polarizability: 12.8±0.5 10-24cm3
Surface Tension: 29.0±3.0 dyne/cm
Molar Volume: 115.9±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) =  0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  129.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -53.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  10  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.528e+005
       log Kow used: 0.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3545e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-006  atm-m3/mole
   Group Method:   1.07E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.057E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.47  (KowWin est)
  Log Kaw used:  -4.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4922
   Biowin2 (Non-Linear Model)     :   0.3300
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7119  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4080  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4140
   Biowin6 (MITI Non-Linear Model):   0.3886
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3459
 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):  1.24E+003 Pa (9.27 mm Hg)
  Log Koa (Koawin est  ): 4.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.43E-009 
       Octanol/air (Koa) model:  1.03E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.77E-008 
       Mackay model           :  1.94E-007 
       Octanol/air (Koa) model:  8.24E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.6744 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.064 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.41E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.95
      Log Koc:  1.724 

 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: 0.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      562.3  hours   (23.43 days)
    Half-Life from Model Lake :       6220  hours   (259.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.2             2.13         1000       
   Water     53.4            900          1000       
   Soil      46.3            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 557 hr

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